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Ethyl cis-4-heptenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl cis-4-heptenoate
IUPAC Name: ethyl (Z)-hept-4-enoate
Molecular Formula: C10H12O3
SMILES: CCC=CCCC(=O)OCC
Inchi: 1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
Inchi Key: GITGIBUELGTBSG-WAYWQWQTSA-N
Cas No: 39924-27-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 15824502
Zinc: ZINC34746446
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 156.115
Molar Refractivity 49.96
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 52.00 @ 3.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.24
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.296
iLOGP 1.99
XLOGP3 2.01
WLOGP 1.99
MLOGP 1.13
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.774
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.61
Ali Solubility (mg/ml) 0.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.33
Silicos-IT Solubility (mg/ml) 0.84
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) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.85
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.181
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