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2-Hydroxy-3-pentanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Hydroxy-3-pentanone
IUPAC Name: 2-hydroxypentan-3-one
Molecular Formula: C7H16S
SMILES: CCC(=O)C(C)O
Inchi: 1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3
Inchi Key: QMXCHEVUAIPIRM-UHFFFAOYSA-N
Cas No: 5704-20-1

Functional Group

Alcohols
Ketones

Drug Likeness

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

Cross References

PubChem: 521790
Zinc: ZINC12153163
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.27
Mass (g/mol) 102.068
Molar Refractivity 43.69
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 38.80
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 153.00 to 154.00
Vapor Pressure (mmHg@25.00 °C) 1.261
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.346
iLOGP 2.47
XLOGP3 3.28
WLOGP 2.89
MLOGP 2.96
ESOL Log S -2.46
ESOL Solubility (mg/ml) 0.456
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.77
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.40
Silicos-IT Solubility (mg/ml) 0.53
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) -4.78
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.131
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.876
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