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Farnesol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Farnesol
IUPAC Name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Molecular Formula: C18H34O2
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-YFVJMOTDSA-N
Cas No: 4602-84-0

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 445070
Zinc: ZINC1532860
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 282.46
Mass (g/mol) 222.198
Molar Refractivity 89.94
Net Charge
HBD 1
HBA 2
Rt Bonds 15
Rings
TPSA 37.30
Hetero Atoms 1
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) < 25
Boiling Point (°C@760.00mm Hg) 263.00 
Vapor Pressure (mmHg@25.00 °C) 0.00037
Vapor Density (Air =1) >1
Fraction Csp3 0.83
LogP 4.398
iLOGP 4.27
XLOGP3 7.64
WLOGP 6.11
MLOGP 4.57
ESOL Log S -5.41
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.39
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.60
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.449
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
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