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Butyl anthranilate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Butyl anthranilate
IUPAC Name: butyl 2-aminobenzoate
Molecular Formula: C10H16O
SMILES: CCCCOC(=O)C1=CC=CC=C1N
Inchi: 1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
Inchi Key: HUIYGGQINIVDNW-UHFFFAOYSA-N
Cas No: 7756-96-9

Functional Group

Amines
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 24433
Zinc: ZINC1599253
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 193.11
Molar Refractivity 47.80
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) <0
Boiling Point (°C@760.00mm Hg) 303.00 
Vapor Pressure (mmHg@25.00 °C) 1.29
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.226
iLOGP 2.28
XLOGP3 2.85
WLOGP 2.57
MLOGP 2.20
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.467
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.18
Silicos-IT Solubility (mg/ml) 1.01
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) -5.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.94
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.834
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0