Nicotine

tripsit

nicotine

Verificar en tripsit

psychonaut

Nicotine

Verificar en psychonaut

isomerdesign

Nicotine

Verificar en isomerdesign

pubchem

Nicotine

Verificar en pubchem

druglab

Nicotine

Verificar en druglab

drugmap

Nicotine

Verificar en drugmap

drugmap

Nicotine

Verificar en drugmap

wiki

Nicotine

Verificar en wiki

wiki

Nicotine replacement therapy

Verificar en wiki

SMILES:CN1CCCC1C1=CN=CC=C1

InChI:InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

InChI key:SNICXCGAKADSCV-UHFFFAOYSA-N

Sinónimos: SDCCGMLS-0066911.P001,Mach-Nic,Pyrrolidine, 1-methyl-2-(3-pyridal)-,beta-Pyridyl-alpha-N-methyl pyrrolidine,Ortho N-5 dust,NCGC00090693-06,1uw6,PDSP1_000113,RCRA waste number P075,(-)-Nicotine solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard, Black Leaf 40,NCGC00090693-07,NCGC00254095-01,6M3C89ZY6R,1-methyl-2-(3-pyridal)-pyrrolidene,NICOTINE [ORANGE BOOK],destruxol, (-)-Nicotine solution,3-(1-Methyl-2-pyrollidinyl)pyridine,3-[(2S)-1-methylpyrrolidin-2-yl]pyridine, (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE,3-(1-methylpyrrolidin-2-yl)pyridine,AI3-03424,Caswell No. 597,(S)-3-(N-methylpyrrolidin-2-yl)pyridine,(-)-Nicotine, >=99% (GC), liquid, Nicotina [Italian],GTPL2585,J-500021,AKOS016843798, Nikotin, Beta-Pyridyl-alpha-N-methyl pyrrolidine,NICOTINE [EP MONOGRAPH],(-)-1-Methyl-2-(3-pyridyl)pyrrolidine,Q28086552, CHEMBL440464,MFCD00006369,Nicotine [ISO],Tox21_201814,Fumetobac,DB00184,3-(1-methyl-2-pyrrolidinyl)-Pyridine,Nicoderm,Nicocide,alpha-N-methylpyrrolidine,EN300-304948,L-3-(1-Methyl-2-pyrrolidyl)pyridine,3-(2-(N-methylpyrrolidinyl))pyridine,DSSTox_RID_75874, Pyridine, 3-(1-methyl-2-pyrrolidinyl)-,DSSTox_CID_930,Z1954805269,R)-(+)-nicotine,434F7990-3240-4A43-ACEC-E6CC1E495FA0,S-()-Nicotine-pyridine-d4,Nicotine 1000 microg/mL in Methanol, NSC5065,nicotine s(-),NICOTINE [WHO-DD],(-)-Nicotine, PESTANAL(R), analytical standard,Micotine,S(-)-Nicotine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, Nictoine patch,NCGC00090693-03,NICOTINE [HSDB],Destruxol orchid spray,BDBM82070,Nicotine-D salicylate, (+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine,AB00694322_12,Nicotine [UN1654],C00745,NCGC00090693-04,(-)-Nicotine,54-11-5,DL-tetrahydronicotyrine, Nicotine [USAN],Pyrrolidine, 1-methyl-2-(3-pyridyl)-,Nicotrol,EPA Pesticide Chemical Code 056702, Tendust,HMS2230H17,L-Nicotine,beta-Pyridyl-alpha-N-methylpyrrolidine,nicotine, Nicotine replacement patch, Nikotyna [Polish],Nicotrol Inhaler,SCHEMBL20192, ENT 3,424,Tendust,a-N-methylpyrrolidine,NICOTINE [USP MONOGRAPH],1-methyl-2-(3-pyridal)-Pyrrolidine, NICOTINE AND SALTS, Nicotin,BRD-K05395900-322-04-7,P10017,CHEMBL3,Nicotine [BSI:ISO],NICOTINE [VANDF],Prostep, Emo-nik,Nikotyna [Polish],L(-)-nicotine, Nicoderm Patch, Nikotyna,(S)-(-)--nicotine, NCT, BRN 0082111,PDSP1_000465,Niagara P.A. dust,NC00577, Nicotina,DTXCID50930,Nicotine [for single use],bmse000105,NICOTINE AND SALTS,SR-05000001762-5,Nikotyna,(-)-3-(1-Methyl-2-pyrrolidyl)pyridine,NCGC00090693-09,NCGC00090693-08,(-)-Nicotine solution, 1.0 mg/mL, analytical standard, for drug analysis,RCRA waste no. P075, (RS)-Nicotine,Nicotina [Italian],Ortho N-4 and N-5 dusts,HMS3259E16,NICOTINE [MI],Nicotine polacrilex,(S)-3-(1-Methyl-2-pyrrolidinyl)pyridine,CAS-54-11-5,ENT 3,424,Pyridine, 3-(tetrahydro-1-methylpyrrol-2-yl), (S)-, (S)-(-)-Nicotine, (S)-3-(1-methylpyrrolidin-2-yl)pyridine,(S)-(-)-NICOTINE; 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE,Tox21_300174,3-(1-Methyl-2-pyrrolidinyl)pyridine,Nicotinum,NICOTINUM [HPUS],SMR000059074,Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]-,Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-,CAS_29790-52-1,CS-3999,Pyridine, 3-((2S)-1-methyl-2-pyrrolidinyl)-,CCRIS 1637,(-)-3-(N-Methylpyrrolidino)pyridine,Exodus,S-(-)-Nicotine,ZINC391812,Nicorette,[3H]nicotine, Black leaf,Nicotine alkaloid,(S)-(-)-Nicotine,Pyridine, 3-(tetrahydro-1-methylpyrrol-2-yl),NSC 5065,006N369, Nicotine [UN1654] [Poison],Nico-Fume, Nic-Sal, 3-(N-Methylpyrollidino)pyridine,Nicotine 100 microg/mL in Methanol,a -N-methylpyrrolidine,DSSTox_GSID_20930,NCGC00090693-05, Habitrol (TN),Nicotine (USP),NCGC00090693-02,3-(N-Methylpyrollidino)pyridine,.BETA.-PYRIDYL-.ALPHA.-N-METHYL PYRROLIDINE, 22083-74-5,Habitrol (TN),Nicotine [UN1654] [Poison], Transdermal Nicotine,3-N-methylpyrrolidine, 3-(2-(N-methylpyrrolidinyl))pyridine, Mach-Nic,HY-B0638,Nic-Sal,BIDD:GT0599,Campbell's nico-soap,delta-Nicotine,fumeto bac,Nicotine polacrilex [USAN],Nicabate,MLS001335905,1-Methyl-2-(3-pyridiyl)pyrrolidine,(2S) 3-(1-Methyl-pyrrolidin-2-yl)-pyridine,CHEBI:17688,UNII-6M3C89ZY6R,SB12751,SBI-0050785.P003,3-((2S)-1-methylpyrrolidin-2-yl)pyridine,Ortho N-4 dust,Tabazur, Nico-Fume, Nicotine (USP), Nicotine solution,3-(N-Methylpyrrolidino)pyridine,Nicotrol NS,DTXSID1020930,Nicotine betadex,Habitrol,NICOTINE-L (BASE),Nikotin [German],Nicotine [USP:BAN],104062-50-2,(-)-.beta.-Pyridyl-.alpha.-N-methylpyrrolidine,(S)-Nicotine, (2S) 3-(1-Methyl-pyrrolidin-2-yl)-pyridine,NCGC00090693-01, Nicotine alkaloid,EINECS 200-193-3, L(-)-nicotine, 3-(N-Methylpyrrolidino)pyridine, Nico-dust,NICOTINE [MART.], SNICXCGAKADSCV-UHFFFAOYSA-N, 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine,Z1198150037,Nicotina,Niquitin,PDSP2_000555,(S)-3-(1-methylpyrrolidin-2-yl)pyridine, Nicotine Patch,BRD-K05395900-322-02-1,NCGC00259363-01, (R,S)-Nicotine,EC 200-193-3,Nicotine (compounds related to),SDCCGSBI-0050785.P004,methyl-2-pyrrolidinyl)pyridine,CCG-204892, Nicorette (TN),Nicotine,NICOTINE COMPONENT OF NICORETTE, (S)-3-(N-methylpyrrolidin-2-yl)pyridine,N0079, Nicocide,Emo-nik,3-((2S)-1-METHYL-2-PYRROLIDINYL)PYRIDINE,Nicoderm Cq, 3-(1-Methyl-2-pyrrolidinyl)pyridine,Flux MAAG,Nicotine 10 microg/mL in Methanol,HSDB 1107,XL All Insecticide, Nikotin [German],Nicotin,3-[(1R)-1beta-Methylpyrrolidine-2alpha-yl]pyridine, Nicotine (compounds related to),UN1654, Nicotine [BSI:ISO],PDSP2_000463,NICOTINE COMPONENT OF COMMIT, Micotine,MLS001055457,NSC-5065, (S)-Nicotine,Nico-dust,D03365,Black leaf,Black Leaf 40,Nicotine [USAN],Nikotin,1-Methyl-2-(3-pyridyl)pyrrolidine,Nictoine patch,Nicoderm Patch,Nicotine Patch,Transdermal Nicotine,nicotine replacement patch,Tetrahydronicotyrine, DL-,Nicotine [UN1654] [Poison],3-(1-Methyl-2-pyrrolidyl)pyridine,NICOTINE (MART.),Pyridine, 3-(1-methyl-2-pyrrolidinyl)-,(S)-,NICOTINE (EP MONOGRAPH),NICOTINE (USP MONOGRAPH),3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine,CHEBI:18723,Nicorette gum,Nicorette (TN),MACHNIC,Caswell No 597,TEN DUST,NIAGARA PA DUST,TA-NIC,NIC (CHRIS Code),Nicotine vaccine, Xenova,D05QIM,D0T8GD,NICOTINE, (LIQUID),Vaccine (nicotine), Xenova,Nicotine abuse therapy, ImmuLogic,NA1654,(S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE,USEPA/OPP Pesticide Code: 056702,NICOTINE COMPOUND, LIQUID, N.O.S.,NICOTINE PREPARATION, LIQUID, N.O.S.,Piridina, 3-[(2S)-1-metil-2-pirrolidinil]-,PYRROLIDENE, 1-METHYL-2-(3-PYRIDAL)-,PYRIDINE, 3-(TETRAHYDRO-1-METHYL PYRROL-2-YL),Nicotine; (Pyridine, (S)-3-(1-methyl-2-pyrrolidinyl)-)

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)
0.65
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
-1.16
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
-1.92
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.

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
N-Glucuronidation of 3-substituted pyridine BTMR0173
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C16H22...

Pyridine N-oxidation BTMR0096
N-Oxidation of alicyclic tertiary amine BTMR1099
N-Dealkylation of alicyclic tertiary amine BTMR1144
Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C10H14...

Formation of iminium from pyrrolidine ring BTMR1189
Enzimas: CYP2A6 CYP2B6
Formation of iminium from pyrrolidine ring BTMR1189
Enzimas: CYP2A6 CYP2B6
Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C10H14...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
N-Glucuronidation of 3-substituted pyridine BTMR0173
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C16H22...

Pyridine N-oxidation BTMR0096
Reagents

Metabolite: InChI=1S/C10H14...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C10H14...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C9H12N...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C10H14...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C10H14...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C10H14...

Formation of iminium from pyrrolidine ring BTMR1189
Enzimas: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C10H13...

Formation of iminium from pyrrolidine ring BTMR1189
Enzimas: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C10H13...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C10H14...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C10H14...