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cis-6-Nonenal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: very 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-6-Nonenal
IUPAC Name: (Z)-non-6-enal
Molecular Formula: C7H12O2
SMILES: CCC=CCCCCC=O
Inchi: 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
Inchi Key: RTNPCOBSXBGDMO-ARJAWSKDSA-N
Cas No: 2277-19-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5362720
Zinc: ZINC5227006
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 140.12
Molar Refractivity 36.57
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 87.00 @ 19.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.449
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.712
iLOGP 1.95
XLOGP3 1.53
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.33
ESOL Solubility (mg/ml) 5.93
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.69
Ali Solubility (mg/ml) 2.61
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.20
Silicos-IT Solubility (mg/ml) 8.01
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) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.862
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.587
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