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Dihydrofarnesol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydrofarnesol
IUPAC Name: (6E)-3,7,11-trimethyldodeca-6,10-dien-1-ol
Molecular Formula: C20H40O
SMILES: CC(CCC=C(C)CCC=C(C)C)CCO
Inchi: 1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
Inchi Key: OOOOFOPLSIWRAR-NTEUORMPSA-N
Cas No: 51411-24-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 5280341
Zinc: ZINC1532632
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 296.53
Mass (g/mol) 224.214
Molar Refractivity 98.94
Net Charge
HBD 1
HBA 1
Rt Bonds 13
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 301.00 to 302.00
Vapor Pressure (mmHg@25.00 °C) 0.00006
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 4.478
iLOGP 4.71
XLOGP3 8.19
WLOGP 6.36
MLOGP 5.25
ESOL Log S -5.98
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.47
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.51
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -2.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.768
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.177
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0