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Pentyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Pentyl anthranilate
IUPAC Name: pentyl 2-aminobenzoate
Molecular Formula: C12H17NO2
SMILES: CCCCCOC(=O)C1=CC=CC=C1N
Inchi: 1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3
Inchi Key: JCKCYPSMCQDSHT-UHFFFAOYSA-N
Cas No: 30100-15-3

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 100495
Zinc: ZINC1568936
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 207.27
Mass (g/mol) 207.126
Molar Refractivity 61.35
Net Charge
HBD 1
HBA 2
Rt Bonds 6
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 320.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.616
iLOGP 2.13
XLOGP3 4.00
WLOGP 2.62
MLOGP 2.51
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.059
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.80
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.74
Silicos-IT Solubility (mg/ml) 0.04
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) -4.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.919
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.781
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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