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gamma-Butyrolactone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 20 to 50 ppm.

General Information

Common Name: gamma-Butyrolactone
IUPAC Name: oxolan-2-one
Molecular Formula: C4H6O2
SMILES: C1CC(=O)OC1
Inchi: 1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
Inchi Key: YEJRWHAVMIAJKC-UHFFFAOYSA-N
Cas No: 96-48-0

Functional Group

Esters
Lactone

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7302
Zinc: ZINC4658567
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.09
Mass (g/mol) 86.037
Molar Refractivity 20.51
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -43.3
Boiling Point (°C@760.00mm Hg) 204.00 to 205.00
Vapor Pressure (mmHg@25.00 °C) 0.45
Vapor Density (Air =1) 3
Fraction Csp3 0.75
LogP 0.323
iLOGP 1.13
XLOGP3 -0.64
WLOGP 0.32
MLOGP 0.09
ESOL Log S 0.03
ESOL Solubility (mg/ml) 92.1
ESOL Solubility (mol/l) 1.07
ESOL Class: esol_class Highly soluble
Ali Log S 0.56
Ali Solubility (mg/ml) 313
Ali Solubility (mol/l) 3.64
Ali Class Highly soluble
Silicos-IT LogSw -0.51
Silicos-IT Solubility (mg/ml) 26.5
Silicos-IT Solubility (mol/l) 0.31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.305
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.683
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0