GHB

tripsit

ghb

Verificar en tripsit

psychonaut

GHB

Verificar en psychonaut

isomerdesign

GHB

Verificar en isomerdesign

pubchem

4-Hydroxybutanoic acid

Verificar en pubchem

druglab

GHB

Verificar en druglab

drugmap

Gamma hydroxybutyric acid

Verificar en drugmap

wiki

Gamma-Hydroxybutyric acid

Verificar en wiki

SMILES:O=C(O)CCCO

InChI:InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

InChI key:SJZRECIVHVDYJC-UHFFFAOYSA-N

Sinónimos: Sodium .gamma.-oxybutyrate,γ-Hydroxybutyric acid,30IW36W5B2,4-Hydroxybutyric acid,UNII-30IW36W5B2,C00989,SHB,EB 27, WY 3478,3-carboxypropoxy acid, Butyric acid, 4-hydroxy-, sodium salt,.gamma.-Hydroxybutyric acid, sodium salt,HYDROXYBUTYRICACID, Gamma-Hydroxybutanoic acid,4-hydroxy-butanoic acid,NCGC00247714-01, EB 27, Gamma OH,.gamma.-hydroxybutyrate,Sodium gamma-hydroxybutyrate, AA3E2AF0-AB7A-4A1E-A391-199C049D7162,4-Hydroxybutyrate sodium, Butanoic acid, 4-hydroxy-, monosodium salt,gamma-Hydroxybutyric acid,.Gamma.-Hydroxy butyrate, Sodium .gamma.-oxybutyrate,C01991,4-OHB,.gamma.-Hydroxybutyrate sodium, Gamma-OH, 4-Hydroxy, Oxybate, 4-Hydroxyalkanoic acid, 4-Hydroxycarboxylic acid, Utyric acid monosodium salt, 4-hydroxy-butyric acid, Gamma-Hydroxybutyric acid, sodium salt,4-Hydroxybutanoate,Q207920,gamma-Hydroxybutyrate sodium,4-03-00-00774 (Beilstein Handbook Reference),BRN 1720582, Gamma-Hydroxybutyrate sodium,DTXSID2074740,4-Hydroxyalkanoic acid, Hydroxyb,Sodium oxybate,4-Hydroxyacid,Xyrem,GHB,4-Hydroxybutanoic acid #,4 HB,591-81-1,DEA No. 2010,Butyric acid, 4-hydroxy-, monosodium salt,Oxybate,BUTYRIC ACID, 4-HYDROXY-, SODIUM SALT, Sodium .gamma.-hydroxybutyrate,oxy-n-butyric acid,Sodium gamma-oxybutyrate,Gamma Hydroxybutyric Acid,CHEMBL1342,Butyric acid, 4-hydroxy-,ZINC1532805,LMFA01050006, Gamma-Hydroxybutyric acid decomposition product,4-Hydroxybuttersaeure,DB01440, GHB,Butanoic acid, 4-hydroxy-,PDSP1_000342,PDSP2_000340, Xyrem (TN), Xyrem, Gamma-Hydroxybutyric acid,Gamma OH, 4-Hydroxybuttersaeure,Somsanit,Gam-OH, Butyric acid, 4-hydroxy-, monosodium salt, 4 HB,Oxybate sodium,GAMMA-HYDROXYBUTYRIC ACID [HSDB],gamma Hydroxybutyrate, Gam-OH, Gamma-Hydroxy sodium butyrate,.gamma.-Hydroxybutyric acid monosodium salt,Hydroxybutyric acid-, Butanoic acid, 4-hydroxy-, sodium salt,NSC84223,Hydroxybutyric acid monosodium salt,Polyhydroxybutyric acid,GAMMA-HYDROXYBUTYRATE [WHO-DD],4-Hydroxycarboxylic acid,.GAMMA.-HYDROXYBUTYRATE [MI],4-Hydroxybutyric acid monosodium salt,4-hydroxy-butyric acid,35054-79-6, 4-Hydroxybutyrate sodium,.GAMMA.-HYDROXYBUTYRIC ACID,HSDB 6927,52352-27-9, Sodium Oxybate (4-hydroxybutanoic acid),BDBM50023575,CHEBI:30830, SHB,WY-3478, Gamma-Hydroxybutyric acid monosodium salt,Anetamin, 4-Hydroxybutyric acid,GTPL4711,.gamma.-OH,gamma-Hydroxybutanoic acid,AA3E2AF0-AB7A-4A1E-A391-199C049D7162, 4-Hydroxybutanoic acid,.gamma.-Hydroxy sodium butyrate,SBI-0206686.P002,4-Hydroxybutyric acid sodium salt,WY 3478, Gamma-Hydroxy butyrate, 4-Hydroxyacid,.gamma.-Hydroxybutyric acid decomposition product,gamma-Hydroxybutyrate, Oxy-n-butyric acid,Sodium .gamma.-hydroxybutyrate,4-Hydroxybutanoic acid, 4-Hydroxybutyric acid monosodium salt, 4-OHB, Oxybate sodium, Somsanit,gamma-hydroxy butyrate,Alcover, 3-carboxypropoxy acid,gamma-Hydroxy sodium butyrate,SCHEMBL10786
Categorías (no exhaustivas):

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)
1.94
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
-2.42
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
-3.06
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.

AF-A5X5Y0
AF-O95264
AF-P08588
AF-P08908
AF-P13945
AF-P18089
AF-P21728
AF-P21918
AF-P25100
AF-P28221
AF-P28566
AF-P46098
AF-Q9Y2T6
P08913_6KUX
P14416_6CM4
P18825_6KUW
P21917_5WIU
P28222_4IAR
P28223_6WGT
P28335_6BQH
P35462_3PBL
P41595_4IB4

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
Dehydrogenation of primary alcohol BTMR0028
Enzimas: 1.1.1.1
Reagents
wiki

Succinic semialdehyde

Glycine conjugation BTMR1325
Enzimas: 2.3.1.13
Reagents

InChI=1S/C6H11NO4/c8...

Alkyl-OH-glucuronidation BTMR0165
Enzimas: 2.4.1.17
Reagents

InChI=1S/C10H16O9/c1...

O-Glucuronidation of aliphatic acid BTMR0167
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C10H16...

Sulfation of primary alcohol BTMR0501
Enzimas: 2.8.2.2
Reagents

InChI=1S/C4H8O6S/c5-...

Carnitine conjugation BTMR1324
Enzimas: 2.3.1.7
Reagents

InChI=1S/C11H21NO5/c...

Hydroxylation of acyclic aliphatic secondary carbon BTMR1063
Reagents

InChI=1S/C4H8O4/c5-2...

alpha-Hydroxylation of carbonyl group BTMR1054
Reagents

InChI=1S/C4H8O4/c5-2...

beta-Oxidation of carboxylic acid BTMR0275
Enzimas: Unspecified gut bacterial enzyme
Reagents
pubchem

Glycolic Acid

drugmap

Hydroxyacetic acid

Reacciones que el metabolismo produce a partir de esta molécula
Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzimas: 1.6.99.1
Products
isomerdesign

T-HCA

wiki

T-HCA

Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1
Products
wiki

Aceburic acid