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Phenethyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phenethyl anthranilate
IUPAC Name: 2-phenylethyl 2-aminobenzoate
Molecular Formula: C15H15NO2
SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N
Inchi: 1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
Inchi Key: PXWNBAGCFUDYBE-UHFFFAOYSA-N
Cas No: 133-18-6

Functional Group

Amines
Esters

Drug Likeness

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

Cross References

PubChem: 8615
Zinc: ZINC1693901
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 241.29
Mass (g/mol) 241.11
Molar Refractivity 71.42
Net Charge
HBD 1
HBA 2
Rt Bonds 5
Rings 2
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 18
Aromatic Heavy Atoms 12
Melting Point (°C) 39.00 to 44.00
Boiling Point (°C@760.00mm Hg) 226.00  
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 2.668
iLOGP 1.98
XLOGP3 4.16
WLOGP 2.68
MLOGP 3.06
ESOL Log S -4.12
ESOL Solubility (mg/ml) 0.018
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.06
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) -4.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.813
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.403
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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