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3-Hydroxy-2-pentanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Hydroxy-2-pentanone
IUPAC Name: 3-hydroxypentan-2-one
Molecular Formula: C5H10O2
SMILES: CCC(C(=O)C)O
Inchi: 1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
Inchi Key: HDKKRASBPHFULQ-UHFFFAOYSA-N
Cas No: 3142-66-3

Functional Group

Alcohols
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 62484
Zinc: ZINC1849913
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.51
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 105.00 to 107.00 @ 50.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.715
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.346
iLOGP 1.10
XLOGP3 0.22
WLOGP 0.35
MLOGP 0.08
ESOL Log S -0.48
ESOL Solubility (mg/ml) 33.8
ESOL Solubility (mol/l) 0.331
ESOL Class: esol_class Very soluble
Ali Log S -0.56
Ali Solubility (mg/ml) 27.9
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw -0.41
Silicos-IT Solubility (mg/ml) 40.1
Silicos-IT Solubility (mol/l) 0.39
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.515
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.224
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