OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

cis-4-Decenal

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-4-Decenal
IUPAC Name: (Z)-dec-4-enal
Molecular Formula: C8H14O2
SMILES: CCCCCC=CCCC=O
Inchi: 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-
Inchi Key: CWRKZMLUDFBPAO-SREVYHEPSA-N
Cas No: 21662-09-9

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5362620
Zinc: ZINC4538403
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 154.136
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 75.00 @ 6.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.08
Vapor Density (Air =1) >1
Fraction Csp3 0.62
LogP 3.102
iLOGP 2.19
XLOGP3 1.89
WLOGP 1.91
MLOGP 1.85
ESOL Log S -1.58
ESOL Solubility (mg/ml) 3.72
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1.22
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.62
Silicos-IT Solubility (mg/ml) 3.4
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.868
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.961
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