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p-Tolyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: p-Tolyl acetate
IUPAC Name: (4-methylphenyl) acetate
Molecular Formula: C9H10O2
SMILES: CC1=CC=C(C=C1)OC(=O)C
Inchi: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
Inchi Key: CDJJKTLOZJAGIZ-UHFFFAOYSA-N
Cas No: 140-39-6

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8797
Zinc: ZINC409286
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 150.068
Molar Refractivity 42.91
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)
Boiling Point (°C@760.00mm Hg) 208.00 to 212.00
Vapor Pressure (mmHg@25.00 °C) 1.4665
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.92
iLOGP 2.12
XLOGP3 2.11
WLOGP 1.92
MLOGP 2.25
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.638
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.77
Ali Solubility (mol/l) 0.01
Ali Class 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) -5.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.585
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.678
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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