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1-Octene

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: 1-Octene
IUPAC Name: oct-1-ene
Molecular Formula: C8H16
SMILES: CCCCCCC=C
Inchi: 1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
Inchi Key: KWKAKUADMBZCLK-UHFFFAOYSA-N
Cas No: 111-66-0

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 8125
Zinc: ZINC1586749
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.21
Mass (g/mol) 112.125
Molar Refractivity 40.10
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -101
Boiling Point (°C@760.00mm Hg) 121.00 to 122.00
Vapor Pressure (mmHg@25.00 °C) 17.886999
Vapor Density (Air =1) 3.9
Fraction Csp3 0.75
LogP 3.143
iLOGP 2.70
XLOGP3 4.57
WLOGP 3.14
MLOGP 4.06
ESOL Log S -3.08
ESOL Solubility (mg/ml) 0.092
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.29
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.68
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.953
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.099
Carcinogenicity (Binary) 1
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