OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Allyl hexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl hexanoate
IUPAC Name: prop-2-enyl hexanoate
Molecular Formula: C4H9N
SMILES: CCCCCC(=O)OCC=C
Inchi: 1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
Inchi Key: RCSBILYQLVXLJG-UHFFFAOYSA-N
Cas No: 123-68-2

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 31266
Zinc: ZINC1577275
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 71.12
Mass (g/mol) 156.115
Molar Refractivity 25.94
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 12.03
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 185.00 
Vapor Pressure (mmHg@25.00 °C) 0.678
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.296
iLOGP 1.51
XLOGP3 0.46
WLOGP -0.01
MLOGP 0.35
ESOL Log S -0.57
ESOL Solubility (mg/ml) 19.1
ESOL Solubility (mol/l) 0.269
ESOL Class: esol_class Very soluble
Ali Log S -0.28
Ali Solubility (mg/ml) 37.2
Ali Solubility (mol/l) 0.52
Ali Class Very soluble
Silicos-IT LogSw -0.90
Silicos-IT Solubility (mg/ml) 8.97
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.741
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.068
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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