2'-Hydroxyacetophenone

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: 2'-Hydroxyacetophenone
IUPAC Name: 1-(2-hydroxyphenyl)ethanone
Molecular Formula: C8H8O2
SMILES: CC(=O)C1=CC=CC=C1O
Inchi: 1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
Inchi Key: JECYUBVRTQDVAT-UHFFFAOYSA-N
Cas No: 118-93-4

Functional Group

Esters
Ketones
Phenol

Drug Likeness

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

Cross References

PubChem: 8375
Zinc: ZINC1699884
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) 4.00 to 6.00
Boiling Point (°C@760.00mm Hg) 213.00 @ 717.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.086
Vapor Density (Air =1) 4.7
Fraction Csp3 0.12
LogP 1.595
iLOGP 1.74
XLOGP3 1.92
WLOGP 1.59
MLOGP 1.12
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.728
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.64
Ali Solubility (mol/l) 0
Ali Class 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) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.873
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.943
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