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4'-Methoxyacetophenone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 4'-Methoxyacetophenone
IUPAC Name: 1-(4-methoxyphenyl)ethanone
Molecular Formula: C9H10O2
SMILES: CC(=O)C1=CC=C(C=C1)OC
Inchi: 1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Inchi Key: NTPLXRHDUXRPNE-UHFFFAOYSA-N
Cas No: 100-06-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 7476
Zinc: ZINC157405
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 150.068
Molar Refractivity 43.13
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 37.00 to 40.00
Boiling Point (°C@760.00mm Hg) 152.00 to 154.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.898
iLOGP 1.93
XLOGP3 1.74
WLOGP 1.90
MLOGP 1.44
ESOL Log S -2.14
ESOL Solubility (mg/ml) 1.09
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.91
Ali Solubility (mg/ml) 1.85
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.84
Silicos-IT Solubility (mg/ml) 0.22
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) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.864
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.539
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