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SMILES:CC(N)CC1=CC=CC=C1

InChI:InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

InChI key:KWTSXDURSIMDCE-UHFFFAOYSA-N

Sinónimos: Dexamfetamina [INN-Spanish],beta-Phenylisopropylamin [German], Dexedrine Spansule,(+/-)-beta-Phenylisopropylamine,Profamina, Weckamine,Benzeneethanamine, alpha-methyl-, (2S)-1-phenylpropan-2-amine,DB-047697, (S)-1-Phenyl-2-propanamine,3-AMINO-1-PROPYLBENZENE,(S)-(+)-Amphetamine (Dextroamphetamine) 1.0 mg/ml in Methanol,EINECS 206-096-2,3-Phenyl-2-propylamine, (S)-(+)-Amphetamine, D-(S)-Amphetamine,Benzebar,WLN: ZY1&1R -D,AB01563181_01,Amfetamina [Italian],D07445,2-Amino-1-phenylpropane, Sympamine,HSDB 3055,rac-(2R)-1-phenylpropan-2-amine,Allodene,PDSP1_001511,Q179452,Phenethylamine, alpha-methyl-, (+-)-,Dextroamphetamine resin complex,Adderall XR,60-15-1,(+)-(S)-Amphetamine,NSC73713, Dexedrine,Dexidrine,Benzeneethanamine, alpha-methyl-, (alphaS)-,Fenylo-izopropylaminyl,Ortedrine,AB03711,amph,Dexacaps,Sympametin (Salt/Mix),1-Phenyl-2-aminopropane,Novydrine,BDBM50005246,SELEGILINE HYDROCHLORIDE IMPURITY B [EP IMPURITY],(S)-.alpha.-Phenylethylamine, Dextro-Amphetamine,.beta.-Phenylisopropylamin, D-alpha-methylphenethylamine,1-Phenyl-2-amino-propan,(+/-)-Desoxynorephedrine,HSDB 3287,Phenedrine,Adderal, (2S)-(+)-Amphetamine,AMPHETAMINE [ORANGE BOOK], (S)-(+)-beta-Phenylisopropylamine,pep,Oktedrin,(S)-1-phenylpropan-2-amine, dextroamphetamine,Amphetamine, d-,rac-Amphetamine 1.0 mg/ml in Methanol,Benzeneethanamine, .alpha.-methyl-, (S)-,Benzeneethanamine, alpha-methyl-, (+-)-, (+/-)-Desoxynorephedrine,.alpha.-Methylphenethylamine,TZ47U051FI,Dexamphetaminum [INN-Latin], Dexedrine (TN),(S)-1-Phenyl-2-propanamine,Dexadrine,AMPHETAMINE, (D),Psychedrine,Protioamphetamine,AMFETAMINE [WHO-DD],(+/-)-.ALPHA.-METHYLPHENETHYLAMINE, Dextrostat (TN),beta-phenyl-isopropylamine, D-1-Phenyl-2-aminopropane,NT-0201,SCHEMBL8858, Dexanfetamina,1-phenylpropan-2-amine, Sympamin, Dexadrine,Benzolone,1WE,(+/-)-Benzedrine,D-Amphetamine,Isomyn, Sympatedrine,Simpatina, (+)-(S)-Amphetamine,AMPHETAMINE,(S)-1-Phenyl-2-propylamine,AMFETAMINE [MART.],IDI1_000991,A,GTPL4804,Mecodrin,Finam, PF-08 (Bio-MD/MPAR/prodrug/oral, ADHD), PharmacoFore,NT0202, Dl-Benzedrine,Percomon,Phenethylamine, (+)-,1-Methyl-2-phenylethylamine, Benzedrine,Dexamfetamina,R(-)amphetamine,(+-)-Benzedrine,Amfetaminum [INN-Latin],Phenethylamine, .alpha.-methyl-, (.+/-.)-,WLN: ZY1&1R, Dextroamphetamine [USAN],.alpha.-Methylbenzeneethanamine,dextro Amphetamine,Fenylo-izopropylaminyl [Polish], dextroamphetamine sulfate (oral liquid, ADHD), Auriga,DEXAMFETAMINE [WHO-DD],dl-alpha-Methylphenethylamine,Elastonon,DB01576,SCHEMBL8859,NINDS_000991,NSC27159,d-.alpha.-Methylphenethylamine,amfetamine, Dexamfetaminum [INN-Latin],.alpha.-Methylphenylethylamine,Dyanavel, D-2-Amino-1-phenylpropane,DB00182,Phenethylamine, alpha-methyl-,NSC-27159, Desamfetamina,amphetamine-,Isoamyne,1-Phenyl-2-aminopropane (VAN),ZINC6021033,d/l-Amphetamine hydrochloride,CHEMBL405, (alphaS)-alpha-methylbenzeneethanamine,(S)-(+)-beta-Phenylisopropylamine, Dexamphetamine,l-amphetamine, D-1-Phenyl-2-aminopropan [German],1-Phenyl-2-propanamine,Amfetamin, (S)-alpha-Phenylethylamine,(S)-(+)-.beta.-Phenylisopropylamine,amphetamines, D-1-Phenyl-2-aminopropan, (S)-1-Phenyl-2-propylamine,C07884,Fabedrine (Salt/Mix),Dexamfetamine [INN],Oraldrina (Salt/Mix), Dexamfetamina,Dextroamphetamine,DL-.alpha.-Methylphenethylamine,HMS503G03,Zedrine (Salt/Mix), Dexacaps,(.+/-.)-.alpha.-Methylphenethylamine,.beta.-Phenylisopropylamine, Alpha-Methylphenethylamine, d-form,Dephadren,Anfetamina [Spanish],Isoamycin,300-62-9,(alphaS)-alpha-methylbenzeneethanamine,Adzenys (TN),C07514,51-64-9 (free base),Amfetamine, (s)-,DTXSID4022600,51-64-9,CHEBI:4469,alpha-Methylphenylethylamine,D-(S)-Amphetamine,dl-Amphetamine,hearts,Dexedrine,Amphetamine [DEA],Dexanfetamina,D-1-Phenyl-2-aminopropane,Adzenys ER, S(+)-Amphetamine,Amfetamine, (S)-1-Phenyl-2-aminopropane,Dexamfetaminum,Dextroamphetamine; D-amphetamine; Dexamphetamine; Dexedrine; Dextrostat,d-1-Phenyl-2-aminopropan [German],dextroamphetamine,D-alpha-methylphenethylamine,Amphetamine polistirex,UNII-TZ47U051FI,Amfetamine [INN:BAN],Euphodyn (Salt/Mix),Benzeneethanamine, .alpha.-methyl-, (.+/-.)-,beta-Phenylisopropylamine, Dexamfetamine,Benzeneethanamine, .alpha.-methyl-,racemic-Desoxynor-ephedrine, D-(+)-Amphetamine,(.+/-.)-.alpha.-Methylphenylethylamine,Desoxynorephedrine,(S)-alpha-methylbenzeneethanamine,NSC-73713,4-12-00-02587 (Beilstein Handbook Reference),S(+)-Amphetamine,Norephedrane,1-Phenylpropan-2-amine,alpha-Methylphenethylamine, d-form,(+)-alpha-Methylphenylethylamine, Dl-1-Phenyl-2-aminopropane, Dextro-Amphetamine Sulfate,PDSP2_001495,Anorexide,1-methyl-2-phenyl-ethylamine,CHEBI:132233,speed,KBio1_000991,(+)-.alpha.-Methylphenylethylamine, Dextroamphetamine (USAN), Isoamycin,.alpha.-Methylphenethylamine, d-form, Dextrostat,DELCOBESE,BRN 2205872, Dexanfetamina [INN-Spanish],AB07478, Benzeneethanamine, alpha-methyl-, (aS)-(9CI),1-Phenyl-2-propylamine,(+)-Amphetamine,component of Amodex,S(+)amphetamine,alpha-Methylphenethylamine,(+)-alpha-Methylphenethylamine,Dyanavel XR,amphetamin,(.+/-.)-Benzedrine,.beta.-Aminopropylbenzene,Xelstrym,Vapedrine (Salt/Mix),dexamfetamine,dl-1-Phenyl-2-aminopropane,Dexamfetamina [INN-Spanish],Amfetamine (INN),Dexamphetaminum,Oprea1_447423,DTXSID8022907,D-1-Phenyl-2-aminopropan,(R,S)-1-Phenyl-2-propylamin,Desoxynorephedrin,AMPHETAMINE [MI],S(+)-Amphetamine (dextro-Amphetamine) solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,(.+/-.)-.beta.-Phenylisopropylamine, Simpatedrin,CK833KGX7E,Amphetamine (tamper and abuse-resistant, Bio-MD/MPAR, ADHD),Phenethylamine, alpha-methyl-, d-, D-AM, (S)-alpha-Methylphenethylamine,dl-Benzedrine,Amphetamine,GTPL2147,Stimulan (Salt/Mix),Amfetamina [INN-Spanish],beta-Aminopropylbenzene,AMFETAMINE [INN],(+-)-alpha-Methylbenzeneethanamine,D03740, Propisamine,Phenethylamine, d-,Noclon (Salt/Mix),rac-Amphetamine,(2S)-(+)-Amphetamine,Desamfetamina,AMP,Phenethylamine, alpha-methyl-, (+)-,DEXTROAMPHETAMINE [VANDF],AMPHETAMINE [VANDF],AI3-02438, Dephadren, Dexamphetaminum [INN-Latin],D-AM,DivK1c_000991,beta-Aminopropylbenzene (VAN), Beta-phenyl-isopropylamine, (+/-)-Benzedrine, 51-64-9, (S)-alpha-methylbenzeneethanamine, (S)-Amphetamine,CHEBI:2679,(S)-(+)-Amphetamine,amfetaminum,DEXTROAMPHETAMINE [MI],Benzeneethanamine, alpha-methyl-, (S)-,AMPHETAMINE [HSDB], Amsustain,Phenethylamine, alpha-methyl-, (+)- (8CI),Dyanavel (TN),Ortenal (Salt/Mix),Benzeneethanamine, (S)-,Norephedrine, deoxy-,dextro-Amphetamine,DEXTROAMPHETAMINE [HSDB], Dexamphetaminum, Raphetamine,EINECS 200-112-1,Fenopromin,NSC 73713,(2S)-1-phenylpropan-2-amine, Desamfetamina [DCIT],pepp,Amfetamin (TN),.alpha.-Methylbenzeneethaneamine,alpha-Methylbenzeneethaneamine, (+)-alpha-Methylphenethylamine, (+)-alpha-Methylphenylethylamine,alpha-methyl phenethylamine,(Phenylisopropyl)amine, Psychedrine,Dexanfetamina [INN-Spanish], Dexidrine,Fenamin (Salt/Mix),BDBM50022723,Desamfetamina [DCIT],(.+/-.)-Desoxynorephedrine,Phenethylamine, .alpha.-methyl-,Amphetamin, Fenylo-izopropylaminyl,(+)-.alpha.-Methylphenethylamine,UNII-CK833KGX7E,NSC 27159,(+-)-alpha-Methylphenethylamine,Adipan, Dextroamphetamine resin complex, Dexamfetaminum,D-(+)-Amphetamine, (+)-Phenaminum,Anorexine,beta-Phenylisopropylamin,EINECS 200-458-3,(S)-alpha-Methylphenethylamine,Dexamfetaminum [INN-Latin],L000864,component of Biphetamine, Amphetamine (tamper and abuse-resistant, Bio-MD/MPAR, ADHD), PharmacoFore,Dextroamphetamine [USAN],(plusmn)-amphetamine, Dl-Amphetamine,BENZENEETHANAMINE, .ALPHA.-METHYL-, (+/-)-,Q1706418,Epitope ID:224549,(+-)-alpha-Methylphenylethylamine, Phenethylamine, alpha-methyl-, (+)-(8CI),1-Phenyl-2-amino-propan [German],(+)-Phenaminum,(S)-Amphetamine,Amphetamine, dl-,Benzeneethanamine, alpha-methyl-, (aS)- (9CI),3-phenylpropan-2-amine, (+/-)-beta-Phenylisopropylamine,Dexamfetamine,D-2-Amino-1-phenylpropane,CHEMBL612, Rhinalator,DEA No. 1100, Dexamfetamine (INN),Actedron,(S)-1-Phenyl-2-aminopropane,(S)-alpha-Phenylethylamine,Adderall,Mydrial,Amfetamina,Anfetamina,Benzedrine,Propisamine,Raphetamine,Rhinalator,Simpatedrin,Sympatedrine,Sympamine,Weckamine,Adzenys XR-ODT,1-Phenylpropan-2-amin,1-benzylethylamine,AMFETAMINE (MART.),(+/-)-1-Phenyl-2-aminopropane,Thyramine,levo-Amphetamine,alpha-Methylbenzeneethanamine,amphetaminium,Amphetamine Sulfate (2:1),Adzenys,DEXTROAMP SACCHARATE, AMP ASPARTATE, DEXTROAMP SULFATE AND AMP SULFATE,(+-)-amphetamine,ACETEDRON,alpha-methylphenethylamin,RACEMIC AMPHETAMINE,Amphetamine; (Benzedrine),(+-)-desoxynor-ephedrine,D05BMG,alpha-Methylbenzeneethan-amine,Bencenoetanamina, Alfa-metil-,DTXCID402600,(+-)-DESOXYNOREPHEDRINE,alpha-methyl-beta-phenylethylamine,N06BA01,(+-)-alpha-methyl phenethylamine,(+-)-PHENYLISOPROPYLAMINE,(+/-)-alpha-Methylphenethylamine,PHENETHYLAMINE, ALPHA-METHYL,RACEMIC DESOXY-NOR-EPHEDRINE,Phenethylamine, alpha-methyl, (+-)-,(+-)-BETA-PHENYLISOPROPYLAMINE,LS-1148,LS-1428,(+-)-1-PHENYL-2-AMINOPROPANE,(+-)-ALPHA-METHYLBENZENE-ETHANAMINE,(+-)-ALPHA-METHYLPHENYL ETHYLAMINE,Benzeneethanamine, alpha-methyl-, (+/-)-,BENZENEETHANAMINE, ALPHA-METHYL-,(+-),PF-08 (Bio-MD/MPAR/prodrug/oral, ADHD), PharmacoFore,rac-Amphetamine 1.0 mg/ml in Methanol [Controlled Substance],Narcotics Mixture 1 0.02-0.075 microg/mL in Synthetic oral fluid,Narcotics Mixture 2 0.01-0.05 microg/mL in Synthetic oral fluid,Narcotics Mixture 3 0.001-0.01 microg/mL in Synthetic oral fluid,ALPHA-METHYL-BENZENEETHANAMIDE (SEE ALSO DL-AMPHETAMINE SULFATE),Amphetamine (tamper and abuse-resistant, Bio-MD/MPAR, ADHD), PharmacoFore,AMPHETAMINE (SEE ALSO: D-AMPHETAMINE (51-64-9) & AMPHETAMINE SULFATE (60-13-9)),l-Amphetamine,Levamfetamine<ref>{{PubChem|32893}}</ref>

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
0.89
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-0.76
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-1.94
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Afinidades

Afinidades de unión con una lista de 61 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents
Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Hydroxylation of terminal methyl BTMR1061
Terminal desaturation BTMR1190
Reacciones que el metabolismo produce a partir de esta molécula
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Products
4'-Dehydroxylation of substituted benzene BTMR1012
Enzimas: Unspecified bacterial dehydroxylase
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Deisopropylation BTMR0051
N-Dealkylation of acyclic secondary amine BTMR1140
Products

Metabolite: InChI=1S/C12H19...

N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Products
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
3'-Dehydroxylation of substituted benzene BTMR1314
Enzimas: Unspecified bacterial dehydroxylase
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140