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(Z)-3-Hexenyl hexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-3-Hexenyl hexanoate
IUPAC Name: [(Z)-hex-3-enyl] hexanoate
Molecular Formula: C10H16O2
SMILES: CCCCCC(=O)OCCC=CCC
Inchi: 1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
Inchi Key: RGACQXBDYBCJCY-ALCCZGGFSA-N
Cas No: 31501-11-8

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5352543
Zinc: ZINC14438721
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 198.162
Molar Refractivity 48.88
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 222.00 to 224.00
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1) 6.8
Fraction Csp3 0.70
LogP 3.466
iLOGP 2.40
XLOGP3 2.37
WLOGP 2.44
MLOGP 2.08
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.56
Ali Solubility (mg/ml) 0.46
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.95
Silicos-IT Solubility (mg/ml) 1.9
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) -5.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.986
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.979
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