OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Decane, 1-(ethenyloxy)-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Decane, 1-(ethenyloxy)-
IUPAC Name: 1-ethenoxydecane
Molecular Formula: C12H24O
SMILES: CCCCCCCCCCOC=C
Inchi: 1S/C12H24O/c1-3-5-6-7-8-9-10-11-12-13-4-2/h4H,2-3,5-12H2,1H3
Inchi Key: NSOAQRMLVFRWIT-UHFFFAOYSA-N
Cas No: 765-05-9

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 12999
Zinc: ZINC2031156
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.32
Mass (g/mol) 184.183
Molar Refractivity 60.41
Net Charge
HBD
HBA 1
Rt Bonds 10
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) -41
Boiling Point (°C@760.00mm Hg) 231.00 to 232.00
Vapor Pressure (mmHg@25.00 °C) 0.09
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 4.287
iLOGP 3.67
XLOGP3 5.33
WLOGP 4.29
MLOGP 3.27
ESOL Log S -3.68
ESOL Solubility (mg/ml) 0.038
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.28
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.10
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.808
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.865
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