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(2Z,6E)-Farnesol

Odors

Receptor Interaction

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

General Information

Common Name: (2Z,6E)-Farnesol
IUPAC Name: (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Molecular Formula: C7H6O2
SMILES: CC(=CCCC(=CCCC(=CCO)C)C)C
Inchi: 1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-
Inchi Key: CRDAMVZIKSXKFV-PVMFERMNSA-N
Cas No: 3790-71-4

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 1549108
Zinc: ZINC13507234 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.12
Mass (g/mol) 222.198
Molar Refractivity 33.81
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 30.21
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 283.00 to 284.00
Vapor Pressure (mmHg@25.00 °C) 0.00037
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 4.398
iLOGP 1.47
XLOGP3 1.15
WLOGP 1.38
MLOGP 0.08
ESOL Log S -1.60
ESOL Solubility (mg/ml) 3.06
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -1.38
Ali Solubility (mg/ml) 5.1
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 3.05
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.449
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.087
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