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(E)-Hex-3-enyl valerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (E)-Hex-3-enyl valerate
IUPAC Name: [(E)-hex-3-enyl] pentanoate
Molecular Formula: C11H12O3
SMILES: CCCCC(=O)OCCC=CCC
Inchi: 1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5+
Inchi Key: XPFTVTFOOTVHIA-FNORWQNLSA-N
Cas No: 35852-46-1

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5352976
Zinc: ZINC14438715
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.21
Mass (g/mol) 184.146
Molar Refractivity 54.86
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 108.00 to 109.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1) 6.3
Fraction Csp3 0.18
LogP 3.076
iLOGP 2.11
XLOGP3 1.73
WLOGP 1.89
MLOGP 1.33
ESOL Log S -2.24
ESOL Solubility (mg/ml) 1.1
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 0.91
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.8
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) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.945
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.059
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