OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

m-Cresyl phenylacetate

Odors

Receptor Interaction

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

General Information

Common Name: m-Cresyl phenylacetate
IUPAC Name: (3-methylphenyl) 2-phenylacetate
Molecular Formula: C15H14O2
SMILES: CC1=CC(=CC=C1)OC(=O)CC2=CC=CC=C2
Inchi: 1S/C15H14O2/c1-12-6-5-9-14(10-12)17-15(16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
Inchi Key: LSWZGOVODYFNQO-UHFFFAOYSA-N
Cas No: 122-27-0

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 67146
Zinc: ZINC393807
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.27
Mass (g/mol) 226.099
Molar Refractivity 67.39
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 51.00 to 52.00
Boiling Point (°C@760.00mm Hg) 358.00 to 360.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 3.143
iLOGP 2.71
XLOGP3 3.63
WLOGP 3.14
MLOGP 3.67
ESOL Log S -3.79
ESOL Solubility (mg/ml) 0.037
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.87
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.40
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.986
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.476
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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