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cis-7-Decen-1-al

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: cis-7-Decen-1-al
IUPAC Name: (Z)-dec-7-enal
Molecular Formula: C9H16O
SMILES: CCC=CCCCCCC=O
Inchi: 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,10H,2,5-9H2,1H3/b4-3-
Inchi Key: UZFFFFWQKMPLAC-ARJAWSKDSA-N
Cas No: 21661-97-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5362695
Zinc: ZINC5019192
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.22
Mass (g/mol) 154.136
Molar Refractivity 45.10
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 143.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 0.119
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 3.102
iLOGP 2.39
XLOGP3 2.33
WLOGP 2.71
MLOGP 2.28
ESOL Log S -1.78
ESOL Solubility (mg/ml) 2.32
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.66
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.30
Silicos-IT Solubility (mg/ml) 0.7
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) -5.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.899
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.487
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