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3-Hydroxy-2-octanone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Hydroxy-2-octanone
IUPAC Name: 3-hydroxyoctan-2-one
Molecular Formula: C8H16O2
SMILES: CCCCCC(C(=O)C)O
Inchi: 1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3
Inchi Key: QWEHQNZGVUHHME-UHFFFAOYSA-N
Cas No: 37160-77-3

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: 6428543
Zinc: ZINC14495038
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 41.93
Net Charge
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 187.00 to 188.00
Vapor Pressure (mmHg@25.00 °C) 0.172
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.517
iLOGP 2.09
XLOGP3 1.66
WLOGP 1.52
MLOGP 1.15
ESOL Log S -1.45
ESOL Solubility (mg/ml) 5.12
ESOL Solubility (mol/l) 0.036
ESOL Class: esol_class Very soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1.26
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 3.07
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.84
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.119
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