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Decyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Decyl anthranilate
IUPAC Name: decyl 2-aminobenzoate
Molecular Formula: C17H27NO2
SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1N
Inchi: 1S/C17H27NO2/c1-2-3-4-5-6-7-8-11-14-20-17(19)15-12-9-10-13-16(15)18/h9-10,12-13H,2-8,11,14,18H2,1H3
Inchi Key: NMXZJPNAJUDMAC-UHFFFAOYSA-N
Cas No: 18189-07-6

Functional Group

Amines
Esters

Drug Likeness

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

Cross References

PubChem: 87501
Zinc: ZINC2575443
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 277.40
Mass (g/mol) 277.204
Molar Refractivity 85.39
Net Charge
HBD 1
HBA 2
Rt Bonds 11
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 140.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 4.566
iLOGP 3.08
XLOGP3 6.70
WLOGP 4.57
MLOGP 3.80
ESOL Log S -5.28
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.60
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.76
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 1
PgP Substrate 0
Log Kp (cm/s) -3.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.974
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.584
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