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Ethyl 3-hydroxybutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 3-hydroxybutyrate
IUPAC Name: ethyl 3-hydroxybutanoate
Molecular Formula: C6H12O3
SMILES: CCOC(=O)CC(C)O
Inchi: 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
Inchi Key: OMSUIQOIVADKIM-UHFFFAOYSA-N
Cas No: 5405-41-4

Functional Group

Alcohols
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 62572
Zinc: ZINC388764
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.079
Molar Refractivity 33.40
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 170.00 to 175.00
Vapor Pressure (mmHg@25.00 °C) 0.362
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.32
iLOGP 1.72
XLOGP3 0.17
WLOGP 0.32
MLOGP 0.39
ESOL Log S -0.50
ESOL Solubility (mg/ml) 41.6
ESOL Solubility (mol/l) 0.314
ESOL Class: esol_class Very soluble
Ali Log S -0.70
Ali Solubility (mg/ml) 26.1
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -0.59
Silicos-IT Solubility (mg/ml) 33.8
Silicos-IT Solubility (mol/l) 0.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.347
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.444
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