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1-Hydroxybutan-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Hydroxybutan-2-one
IUPAC Name: 1-hydroxybutan-2-one
Molecular Formula: C6H14OS
SMILES: CCC(=O)CO
Inchi: 1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
Inchi Key: GFAZHVHNLUBROE-UHFFFAOYSA-N
Cas No: 5077-67-8

Functional Group

Alcohols
Ketones

Drug Likeness

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

Cross References

PubChem: 521300
Zinc: ZINC2005854
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.24
Mass (g/mol) 88.052
Molar Refractivity 40.05
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 59.03
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 152.00 to 154.00
Vapor Pressure (mmHg@25.00 °C) 0.854
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.042
iLOGP 1.85
XLOGP3 1.50
WLOGP 1.47
MLOGP 1.53
ESOL Log S -1.35
ESOL Solubility (mg/ml) 5.95
ESOL Solubility (mol/l) 0.044
ESOL Class: esol_class Very soluble
Ali Log S -2.35
Ali Solubility (mg/ml) 0.6
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.91
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.09
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.955
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