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Nonyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nonyl anthranilate
IUPAC Name: nonyl 2-aminobenzoate
Molecular Formula: C11H24O
SMILES: CCCCCCCCCOC(=O)C1=CC=CC=C1N
Inchi: 1S/C16H25NO2/c1-2-3-4-5-6-7-10-13-19-16(18)14-11-8-9-12-15(14)17/h8-9,11-12H,2-7,10,13,17H2,1H3
Inchi Key: KXSLATJQCYFGPZ-UHFFFAOYSA-N
Cas No: 72724-82-4

Functional Group

Amines
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 3018362
Zinc: ZINC103839492
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.31
Mass (g/mol) 263.189
Molar Refractivity 56.19
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings 1
TPSA 20.23
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 350.00 
Vapor Pressure (mmHg@25.00 °C) 0.000008
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.176
iLOGP 3.16
XLOGP3 3.81
WLOGP 3.36
MLOGP 3.13
ESOL Log S -2.91
ESOL Solubility (mg/ml) 0.211
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.93
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.97
Silicos-IT Solubility (mg/ml) 0.19
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) -4.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.968
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.603
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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 0
OCT2 inhibitor 0