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6-Octenal, (6Z)-

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 6-Octenal, (6Z)-
IUPAC Name: (Z)-oct-6-enal
Molecular Formula: C10H16O2
SMILES: CC=CCCCCC=O
Inchi: 1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,8H,4-7H2,1H3/b3-2-
Inchi Key: KVNBGNGISDIZRP-IHWYPQMZSA-N
Cas No: 63196-64-5

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 21158617
Zinc: ZINC44709727
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 126.104
Molar Refractivity 50.52
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 172.00
Vapor Pressure (mmHg@25.00 °C) 1.352
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.322
iLOGP 2.91
XLOGP3 2.46
WLOGP 2.46
MLOGP 2.38
ESOL Log S -1.97
ESOL Solubility (mg/ml) 1.8
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.10
Silicos-IT Solubility (mg/ml) 1.32
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.82
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.204
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