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Ethyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl anthranilate
IUPAC Name: ethyl 2-aminobenzoate
Molecular Formula: C9H11NO2
SMILES: CCOC(=O)C1=CC=CC=C1N
Inchi: 1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
Inchi Key: TWLLPUMZVVGILS-UHFFFAOYSA-N
Cas No: 87-25-2

Functional Group

Amines
Esters
N-Compounds

Drug Likeness

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

Cross References

PubChem: 6877
Zinc: ZINC3861699
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 165.19
Mass (g/mol) 165.079
Molar Refractivity 46.93
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 13.00 to 14.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1) 5.7
Fraction Csp3 0.22
LogP 1.446
iLOGP 2.05
XLOGP3 2.57
WLOGP 1.45
MLOGP 1.64
ESOL Log S -2.66
ESOL Solubility (mg/ml) 0.365
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.51
Silicos-IT Solubility (mg/ml) 0.51
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) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.747
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.973
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