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4'-Hydroxyacetophenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4'-Hydroxyacetophenone
IUPAC Name: 1-(4-hydroxyphenyl)ethanone
Molecular Formula: C8H8O2
SMILES: CC(=O)C1=CC=C(C=C1)O
Inchi: 1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Inchi Key: TXFPEBPIARQUIG-UHFFFAOYSA-N
Cas No: 99-93-4

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 7469
Zinc: ZINC330136 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 136.052
Molar Refractivity 38.66
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 109.00 to 110.00
Boiling Point (°C@760.00mm Hg) 285.00 to 287.00
Vapor Pressure (mmHg@25.00 °C) 0.0003
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.595
iLOGP 1.30
XLOGP3 1.35
WLOGP 1.59
MLOGP 1.12
ESOL Log S -1.91
ESOL Solubility (mg/ml) 1.66
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.5
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.02
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.632
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.088
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