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Menthyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Menthyl anthranilate
IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
Molecular Formula: C17H25NO2
SMILES: CC1CCC(C(C1)OC(=O)C2=CC=CC=C2N)C(C)C
Inchi: 1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3
Inchi Key: SOXAGEOHPCXXIO-UHFFFAOYSA-N
Cas No: 134-09-8

Functional Group

Amines
Esters

Drug Likeness

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

Cross References

PubChem: 8633
Zinc: ZINC447
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 275.39
Mass (g/mol) 275.189
Molar Refractivity 83.27
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 2
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 63 ºC
Boiling Point (°C@760.00mm Hg) 382.00 to 383.00
Vapor Pressure (mmHg@25.00 °C) 0.000043
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 3.886
iLOGP 3.23
XLOGP3 5.53
WLOGP 3.89
MLOGP 3.41
ESOL Log S -4.99
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.39
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.91
Silicos-IT Solubility (mg/ml) 0.03
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) -4.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.982
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.122
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0