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cis-3-Hexenyl heptanoate

Odors

Receptor Interaction

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

General Information

Common Name: cis-3-Hexenyl heptanoate
IUPAC Name: [(Z)-hex-3-enyl] heptanoate
Molecular Formula: C13H24O2
SMILES: CCCCCCC(=O)OCCC=CCC
Inchi: 1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/b8-6-
Inchi Key: KBBLMMCEHYHHIW-VURMDHGXSA-N
Cas No: 61444-39-1

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5367677
Zinc: ZINC33842366
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.33
Mass (g/mol) 212.178
Molar Refractivity 65.42
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 270.00 
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP 3.856
iLOGP 3.71
XLOGP3 4.41
WLOGP 3.86
MLOGP 3.32
ESOL Log S -3.27
ESOL Solubility (mg/ml) 0.113
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.68
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.68
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) -4.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.982
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.825
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