Atropine

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Hyoscyamine

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Atropine

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Atropine

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1alphaH,5alphaH-Tropan-3alpha-ol (+/-)-tropate (ester)

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L-Hyoscyamine

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(2S)-3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

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(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2R)-3-hydroxy-2-phenylpropanoate

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(+)-Hyoscyamine

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Pharmakon1600-01500346

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Hyoscyamine

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Atropine

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Atropine

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Atropine

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Hyoscyamine

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SMILES:CN1C2CCC1CC(OC(=O)C(CO)C1=CC=CC=C1)C2

InChI:InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

InChI key:RKUNBYITZUJHSG-UHFFFAOYSA-N

Sinónimos: D1-hyoscyamine, Neo-Diophen, 8-Methyl-8-azabicyclo[321]oct-3-yl tropate, CHEBI:17486, (2S)-(1R,5S)-8-Methyl-8-azabicyclo[321]octan-3-yl 3-hydroxy-2-phenylpropanoate,Atropine, 8-Methyl-8-azabicyclo[321]octan-3-yl 3-hydroxy-2-phenylpropionate, (-)-Hyoscyamine,Hyoscyamine, (S)-Atropine, B eta-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[321]oct-3-yl ester,(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)3-hydroxy-2-phenyl propanoate, Hyoscyamine (L), DL-Tropanyl 2-hydroxy-1-phenylpropionate,(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-3-hydroxy-2-phenyl propanoate, Atropin, Isopto-atropine, DL-Tropanyl, Duboisine,DL-Hyoscyamine, Atropair, 2-Phenylhydracrylic acid 3-alpha-tropanyl ester, (3-endo)-8-methyl-8-azabicyclo[321]oct-3-yl 3-hydroxy-2-phenylpropanoate, PX44XO846X, OR22908,dl-Hyoscyamine, Hyocyamine, (1R,5S)-8-METHYL-8-AZABICYCLO[321]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, Daturine, Atropine sulfate, Atropine [BAN], Belladenal, Levbid, Tropine, tropate (ester), Bellergal-S,dl-Tropyltropate, 101-31-5, Atropine Care, Tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate, 1alphaH,5alphaH-Tropan-3alpha-ol, Endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[321]oct-3-yl ester, Atropine Sulfate SOP, (3-exo)-8-methyl-8-azabicyclo[321]octan-3-ol, CCRIS 3080, (3-endo)-8-methyl-8-azabicyclo[321]oct-3-yl tropate, (+,-)-Tropyl tropate, Atropt, Levsinex SR, 1alphaH,5alphaH-Tropan-3beta-ol, [(1S,5R)-8-methyl-8-azabicyclo[321]oct-3-yl] 3-hydroxy-2-phenyl-propanoate, L-Tropine tropate, Beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German], Hyoscyamine sulfate, 8-Methyl-8-azabicyclo[321]oct-3-yl 3-hydroxy-2-phenylpropanoate, [(1R,5S)-8-methyl-8-azabicyclo[321]octan-3-yl] 3-hydroxy-2-phenylpropanoate, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI), Atropine (USP), Isopto Atropine, DL-Tropyl tropate, Urised, Hyoscyamine, l-, Tropan-3alpha-ol, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester), Atropin-flexiolen, 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), NP-010662, Dl-Hyoscyamine, Troyl tropate, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(321)oct-3-yl ester, Minims Atropine, Tropic acid, ester with tropine, Eyesules, Tropine, (-)-tropate, HSDB 2199, Cytospaz, (3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[321]octane, I-Tropine, Anaspaz, Protamine & Atropine, (3-endo)-8-methyl-8-azabicyclo[321]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, Minims, hyoscyamine, Atropinium(1+), Atropina, Ocu-Tropine, Atropen, Tropanol, Dl-Tropyltropate, Atropinol, (3-endo)-8-methyl-8-azabicyclo[321]octan-3-ol,Atropin, [3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[321]oct-3-yl ester, Atropen (TN), 51-55-8, Endo-8-methyl-8-azabicyclo[321]octan-3-ol, Atropina [Italian], Tropan-3beta-ol, Beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German], Atropin [German], dl-Tropyltropate, Atropinium cation, (-)-Atropine,L-Hyoscyamine, Tropic acid, 3-alpha-tropanyl ester, UNII-PX44XO846X, Atrosulf, (S)-(-)-Hyoscyamine

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)
-0.08
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
-2.14
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
-2.14
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
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
O-Hydroxylation of monosubstituted benzene BTMR1034
Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
N-Oxidation of alicyclic tertiary amine BTMR1099
N-Dealkylation of alicyclic tertiary amine BTMR1144
Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C17H23...

Oxidation of primary alcohol to aldehyde BTMR0105
Enzimas: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C17H21...

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

Metabolite: InChI=1S/C17H23...

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

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Hydroxylation of alicyclic secondary carbon BTMR1069
Enzimas: CYP2D6
Reagents

Metabolite: InChI=1S/C17H23...

Alkyl-OH-glucuronidation BTMR0165
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C23H31...

Sulfation of primary alcohol BTMR0501
Enzimas: 2.8.2.2