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Cinnamyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cinnamyl anthranilate
IUPAC Name: [(E)-3-phenylprop-2-enyl] 2-aminobenzoate
Molecular Formula: C19H34O2
SMILES: C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N
Inchi: 1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+
Inchi Key: GABQNAFEZZDSCM-RMKNXTFCSA-N
Cas No: 87-29-6

Functional Group

Alkene
Amines
Esters

Drug Likeness

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

Cross References

PubChem: 5284369
Zinc: ZINC1677974
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 294.47
Mass (g/mol) 253.110279
Molar Refractivity 93.78
Net Charge
HBD
HBA 2
Rt Bonds 15
Rings 2
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C) 61.00 to 62.00
Boiling Point (°C@760.00mm Hg) 322.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.74
LogP 3.139
iLOGP 4.61
XLOGP3 6.82
WLOGP 5.97
MLOGP 4.70
ESOL Log S -4.97
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.18
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.37
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 0
PgP Substrate 0
Log Kp (cm/s) -3.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.856
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.582
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0