Digeranyl ether

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Digeranyl ether
IUPAC Name: (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
Molecular Formula: C20H34O
SMILES: CC(=CCCC(=CCOCC=C(C)CCC=C(C)C)C)C
Inchi: 1S/C20H34O/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3/b19-13+,20-14+
Inchi Key: XWRJRXQNOHXIOX-IWGRKNQJSA-N
Cas No: 31147-36-1

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 6441535
Zinc: ZINC33955153
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.48
Mass (g/mol) 290.261
Molar Refractivity 97.44
Net Charge
HBD
HBA 1
Rt Bonds 10
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 371.00 to 373.00
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 6.388
iLOGP 4.97
XLOGP3 6.79
WLOGP 6.39
MLOGP 4.95
ESOL Log S -5.26
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.73
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.494
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.265
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 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0