Testosterone

isomerdesign

17β-Hydroxyandrost-4-en-3-one

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pubchem

Testosterone

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drugmap

Testosterone

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SMILES:CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12

InChI:InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

InChI key:MUMGGOZAMZWBJJ-UHFFFAOYSA-N

Sinónimos: Testosteroid, Testosteronum, Androst-4-en-17beta-ol-3-one, 17-Hydroxy-4-androsten-3-one,(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 4-Androsten-17beta-ol-3-one, Perandren, Sustanone, (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 17beta-Hydroxyandrost-4-en-3-one, CDB 111C, Synandrol F, Scheinpharm Testone-Cyp, Androderm, Cristerone T, Testoderm Tts,Testosterone, Malestrone (amps), Sustason 250,Testoderm, Neotestis, 17beta-Hydroxyandrost-4-ene-3-one, Testolin, Andropatch, Testosterone [Androgenic steroids, anabolic], Depotest, Testosterone solution, 17b-hydroxy-4-androsten-3-one, Androsorb, Testosterone [INN:BAN], Testopel Pellets, Testogel, CP 601B, 17-Hydroxy-(17-beta)-androst-4-en-3-one, Mertestate, Testosterona [INN-Spanish], Striant, Primotest, Testosterone and its esters, Striant (TN), Testopropon, Testosterone (JAN/USP), Testoviron Schering, Orquisteron, LibiGel, Neo-Hombreol F, AA 2500, T-Cypionate, Andrusol,17β-Hydroxyandrost-4-en-3-one, Andronate 100, Testosterona, Delta4-Androsten-17beta-ol-3-one, Halotensin, 17-beta-Hydroxyandrost-4-en-3-one, Malogen, aquaspension injection, CMC_13449,(17β)-17-Hydroxyandrost-4-en-3-one, Testosteronum [INN-Latin], Relibra, Andro 100, Testryl, Geno-cristaux gremy, Intrinsa, Delta(sup 4)-Androsten-17(beta)-ol-3-one, 17beta-Hydroxy-delta(sup4)-androsten-3-one, Testoderm, Testobase, Oreton, Homosteron, Testosteron, Testiculosterone, Androlin, Virosterone, Virormone, Andronaq, Primoteston, Testrin-P.A, Andryl 200, Cristerona T, 4-Androsten-17-ol-3-one, Testostosterone, Malerone, Testoject-50, Testim (TN), 17-beta-Hydroxy-delta(sup 4)-androsten-3-one, Beta testosterone, Virilon IM, 17-Hydroxy-(17beta)-androst-4-en-3-one, Testosterone hydrate, Testro AQ, Andropository 200, Testrone, 17beta-Hydroxy-4-androsten-3-one, Testim, Testandrone, Everone 200, Teslen, Testamone 100, Trans-Testosterone, (17beta)-17-Hydroxyandrost-4-en-3-one, Andronate 200,Androderm, 17beta-Hydroxy-3-oxo-4-androstene, Androderm (TN), 7-beta-Hydroxyandrost-4-en-3-one,AndroGel, Testaqua, Oreton F, Testoviron, Homosterone, Testoviron T, 4-androstene-17beta-ol-3-one, Sustanon, Androgel (TN), Malogen in Oil, Percutacrine androgenique, Oreton-F, Neo-testis,(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one, COL 1621, Delta4-androsten-17b-ol-3-one, Testred Cypionate 200

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)
-0.96
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
-0.93
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
1.01
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
Reduction of carbonyl BTMR0368
Enzimas: 1.1.1.184
Dehydrogenation of 17-beta-hydroxysteroid BTMR0370
Enzimas: 1.1.1.239
Aromatization of androgen BTMR0397
Enzimas: 1.14.14.14
Reagents
Aromatization of androgen BTMR0397
Enzimas: 1.14.14.14
7-Hydroxylation of sterol BTMR1244
Reagents

Metabolite: InChI=1S/C19H28...

11-beta-Hydroxylation of sterol BTMR0406
Enzimas: 1.14.15.4
Reagents

Metabolite: InChI=1S/C19H28...

17-OH-Glucuronidation of sterol BTMR0163
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C25H36...

16-Hydroxylation of sterol BTMR0407
Reagents

Metabolite: InChI=1S/C19H28...

2-Hydroxylation of sterol BTMR0398
Reagents

Metabolite: InChI=1S/C19H28...

4-Hydroxylation of sterol BTMR0400
Enzimas: CYP1A2 CYP3A4
Reagents

Metabolite: InChI=1S/C19H28...

6-Hydroxylation of sterol BTMR0402
Reagents

Metabolite: InChI=1S/C19H28...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C19H28...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C19H28...

Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzimas: 1.6.99.1
Reacciones que el metabolismo produce a partir de esta molécula
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Reduction of ketone to alcohol BTMR1171
Enzimas: CYP2C9