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cis-3-Hexenyl formate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: cis-3-Hexenyl formate
IUPAC Name: [(Z)-hex-3-enyl] formate
Molecular Formula: C7H12O2
SMILES: CCC=CCCOC=O
Inchi: 1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
Inchi Key: XJHQVZQZUGLZLS-ARJAWSKDSA-N
Cas No: 33467-73-1

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5365587
Zinc: ZINC14438701
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.96
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154.00 to 156.00
Vapor Pressure (mmHg@25.00 °C) 2.567
Vapor Density (Air =1) 4.4
Fraction Csp3 0.57
LogP 1.516
iLOGP 2.17
XLOGP3 1.90
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.50
ESOL Solubility (mg/ml) 4.04
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.08
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 7.71
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.772
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.312
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