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Acetovanillone

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Acetovanillone
IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)ethanone
Molecular Formula: C9H10O3
SMILES: CC(=O)C1=CC(=C(C=C1)O)OC
Inchi: 1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Inchi Key: DFYRUELUNQRZTB-UHFFFAOYSA-N
Cas No: 498-02-2

Functional Group

Acid
Alcohols

Drug Likeness

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

Cross References

PubChem: 2214
Zinc: ZINC162515
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 45.15
Net Charge
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 113.00 to 115.00
Boiling Point (°C@760.00mm Hg) 263.00 to 265.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.603
iLOGP 1.77
XLOGP3 0.51
WLOGP 1.60
MLOGP 0.83
ESOL Log S -1.43
ESOL Solubility (mg/ml) 6.18
ESOL Solubility (mol/l) 0.037
ESOL Class: esol_class Very soluble
Ali Log S -1.06
Ali Solubility (mg/ml) 14.6
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -2.28
Silicos-IT Solubility (mg/ml) 0.88
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) -6.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.852
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.656
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