GBL

tripsit

gbl

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psychonaut

GBL

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isomerdesign

GBL

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pubchem

gamma-Butyrolactone

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druglab

GBL

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drugmap

Gamma-butyrolactone

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wiki

Gamma-Butyrolactone

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SMILES:O=C1CCCO1

InChI:InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChI key:YEJRWHAVMIAJKC-UHFFFAOYSA-N

Sinónimos: gamma-Butyrolactone, ReagentPlus(R), >=99%,gamma-butyrolacton,gamma-Butyryllactone,BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE,EPA Pesticide Chemical Code 122303,2(3H)-Furanone, dihydro-, homopolymer,4-Hydroxybutyric acid, .gamma.-lactone,BUTYROLACTONE [VANDF],LS40356,C01770,UNII-OL659KIY4X,gamma-butyro-lactone,NSC 4592,Caswell No. 132B,NCGC00258044-01,1,4-Butyrolactone,gamma-Butyrolactone, SAJ first grade, >=99.5%,CCRIS 2924,gamma-Butyrolactone-13C4,NCGC00253913-01,Butyryl lactone,CHEBI:42639,gamma-Butyrolactone, analytical standard,MFCD00005386,4-Deoxytetronic acid,Gamma-Lactone 4-hydroxybutyric acid,Gamma-Lactone 4-hydroxy-butyric acid, 2-oxolanone,.gamma.-Hydroxybutyrolactone,gamma-Hydroxybutyric acid lactone,2(3H)-dihydrofuranone,.gamma.-Butanolactone,96-48-0,1,2-Butanolide,BUTYROLACTONE [MI],.gamma.-Hydroxybutyric acid cyclic ester,Butyric acid, .gamma.-lactone,tetrahydrofuranone,2,3,4,5-Tetrahydro-2-furanone,DSSTox_CID_224,gamma-Butyrolactone (natural),LBG 11785,GAMMA-BUTYROLACTONE [FCC],Paint Clean G,Revivarant,Butyric acid, 4-hydroxy-, .gamma.-lactone,BUTYROLACTONE,gamma-Butyrolactone,Butanoic acid, 4-hydroxy-, .gamma.-lactone,4-hydroxy-Butanoic acid g-lactone,.gamma.-Hydrooxybutyric acid lactone,4-Hydroxybutanoic acid, .gamma.-lactone,Tetrahydro-2-furanone,DTXSID6020224,FEMA No. 3291,dihydro-furan-2-one,NCI-C55878,LMFA07040004,gamma-Butyrolactone (GBL) 1.0 mg/ml in Acetonitrile,GAMMA-BUTYROLACTONE [IARC],4-butanolactone,FT-0664177,NSC4592,DTXCID80224,OL659KIY4X,FT-0664178,DSSTox_GSID_20224,gamma-Hydroxybutyrolactone,WLN: T5OVTJ,gamma-Butalactone,ZINC4658567,Gammabutyrolactone (GBL),CHEMBL95681,gamma-BL,STL281877,dihydrofuran-2(3H)-one,Butyric acid, 4-hydroxy-, gamma-lactone,Tox21_200490,2-Oxolanone,DSSTox_RID_75445,Butyrylactone,gamma-6480,B0767,Dihyro-2-furanone,2(3H)-Furanone, dihydro-,GAMMA-BUTYROLACTONE [HSDB],C-1070,gamma-Butyrolactone, puriss., >=99.0% (GC),tetrahydrofuran-2-one,gama-Butyrolactone,HSDB 4290,No Go,g-Butyrolactone,1-Oxacyclopentan-2-one,2-Oxotetrahydrofuran,J-513020,A4867,g-Butalactone,EINECS 202-509-5,31213-03-3,DB04699,NIH 10540,dihydrofuran-2-one,BL,GBL,AI3-28121,4-butanolide,gamma-Hydroxybutyric Acid cyclic ester,gamma-Butyrolactone, >=99% (GC),Butanoic acid, .gamma.-lactone,Dihydro-2-furanone,.GAMMA.-BUTYROLACTONE [FHFI],Dihydro-2(3H)-furanone,gammabutyrolactone,4-Hydroxybutyric acid lactone,1-Oxacyclopentane-2-one,4,5-Dihydro-2(3H)-furanone,4 Hydroxybutyric Acid Lactone,.gamma.-6480,GH Revitalizer,NSC-4592,NCGC00247920-02,4-Butanolide,Tox21_300188,BLON,Gamma-Lactone 4-hydroxybutanoic acid,J-520327,Remforce,gamma-Butyrolactone solution, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material,4-Deoxytetronate,4-Hydroxybutanoic acid lactone, >=98%, FCC, FG,.gamma.-Hydroxybutyric acid lactone,gamma Butyrolactone,BLO,Q79739,EC 202-509-5,1,4-Lactone,.alpha.-Butyrolactone,4-Hydroxybutanoic acid lactone,AKOS000119924,Blue Nitro,Butanoic acid, 4-hydroxy-, gamma-lactone,Gamma-Lactone 4-hydroxy-butanoic acid,g-Hydroxybutyric acid lactone,CAS-96-48-0,Dihydro-(3 H)-furan-2-one,oxolan-2-one,Dynasolve 699 (Salt/Mix),NCGC00247920-01,g-Butyryllactone,gamma-Butanolactone,.gamma.-BL,.gamma.-Butyrolactone,GTPL5462,γ-Butyrolactone,4-Butyrolactone,Agrisynth BLO,Butyric acid lactone,BUTYROLACTONE [WHO-DD],1,4-Butanolide,848486-92-0,Q-200482,BUTYROLACTONE [INCI],Dihydrofuran-2-one<br />GBL<br />Butyrolactone<br />1,4-Lactone<br />4-Butyrolactone<br />4-Hydroxybutyric acid lactone<br />gamma-Hydroxybutyric acid lactone
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)
1.91
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
-0.14
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
-1.91
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