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2'-Methylacetophenone

Odors

Receptor Interaction

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

General Information

Common Name: 2'-Methylacetophenone
IUPAC Name: 1-(2-methylphenyl)ethanone
Molecular Formula: C9H10O
SMILES: CC1=CC=CC=C1C(=O)C
Inchi: 1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
Inchi Key: YXWWHNCQZBVZPV-UHFFFAOYSA-N
Cas No: 577-16-2

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11340
Zinc: ZINC1736725
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.18
Mass (g/mol) 134.073
Molar Refractivity 41.60
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 214
Vapor Pressure (mmHg@25.00 °C) 0.159
Vapor Density (Air =1) 4.63
Fraction Csp3 0.22
LogP 2.198
iLOGP 1.87
XLOGP3 1.97
WLOGP 2.20
MLOGP 2.10
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.687
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.95
Ali Solubility (mg/ml) 1.49
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.09
Silicos-IT Solubility (mg/ml) 0.11
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) -5.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.871
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.291
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