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Ethyl 4-hydroxybutanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 4-hydroxybutanoate
IUPAC Name: ethyl 4-hydroxybutanoate
Molecular Formula: C11H20O3
SMILES: CCOC(=O)CCCO
Inchi: 1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
Inchi Key: AYPJVXQBVHCUCJ-UHFFFAOYSA-N
Cas No: 999-10-0

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 357772
Zinc: ZINC1613250
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.27
Mass (g/mol) 132.079
Molar Refractivity 55.28
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 204.00 to 205.00
Vapor Pressure (mmHg@25.00 °C) 0.062
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 0.322
iLOGP 2.95
XLOGP3 2.02
WLOGP 2.29
MLOGP 1.60
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.63
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.39
Ali Solubility (mg/ml) 0.81
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.43
Silicos-IT Solubility (mg/ml) 0.74
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.426
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.493
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