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3-Hydroxy-4-phenylbutan-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Hydroxy-4-phenylbutan-2-one
IUPAC Name: 3-hydroxy-4-phenylbutan-2-one
Molecular Formula: C10H12O2
SMILES: CC(=O)C(CC1=CC=CC=C1)O
Inchi: 1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
Inchi Key: QBCUUJGHWFKMDC-UHFFFAOYSA-N
Cas No: 5355-63-5

Functional Group

Alcohols
Ketones

Drug Likeness

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

Cross References

PubChem: 6428929
Zinc: ZINC14503322
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 164.084
Molar Refractivity 47.19
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 273.00 to 274.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.179
iLOGP 1.59
XLOGP3 1.28
WLOGP 1.18
MLOGP 1.47
ESOL Log S -1.84
ESOL Solubility (mg/ml) 2.39
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 3.57
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.60
Silicos-IT Solubility (mg/ml) 0.41
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) -6.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.885
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.27
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