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2-Octenal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Octenal
IUPAC Name: (E)-oct-2-enal
Molecular Formula: C8H12O
SMILES: CCCCCC=CC=O
Inchi: 1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
Inchi Key: LVBXEMGDVWVTGY-VOTSOKGWSA-N
Cas No: 2548-87-0

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5283324
Zinc: ZINC2013450
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.18
Mass (g/mol) 126.104
Molar Refractivity 39.82
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 84.00 to 86.00 @ 19.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.552
Vapor Density (Air =1) >1
Fraction Csp3 0.38
LogP 2.322
iLOGP 2.11
XLOGP3 2.17
WLOGP 2.10
MLOGP 1.87
ESOL Log S -1.71
ESOL Solubility (mg/ml) 2.4
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -2.16
Ali Solubility (mg/ml) 0.86
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 8.57
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.941
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.644
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