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Methyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl anthranilate
IUPAC Name: methyl 2-aminobenzoate
Molecular Formula: C8H9NO2
SMILES: COC(=O)C1=CC=CC=C1N
Inchi: 1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
Inchi Key: VAMXMNNIEUEQDV-UHFFFAOYSA-N
Cas No: 134-20-3

Functional Group

Amines
Esters
N-Compounds

Drug Likeness

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

Cross References

PubChem: 8635
Zinc: ZINC157525
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 151.16
Mass (g/mol) 151.063
Molar Refractivity 42.13
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 23.00 to 24.50
Boiling Point (°C@760.00mm Hg) 238.00 to 241.00
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1) 5.2
Fraction Csp3 0.12
LogP 1.055
iLOGP 1.78
XLOGP3 1.88
WLOGP 1.06
MLOGP 1.32
ESOL Log S -2.23
ESOL Solubility (mg/ml) 0.883
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.60
Ali Solubility (mg/ml) 0.38
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.10
Silicos-IT Solubility (mg/ml) 1.21
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.65
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.547
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