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

Farnesal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Farnesal
IUPAC Name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
Molecular Formula: C12H20O2
SMILES: CC(=CCCC(=CCCC(=CC=O)C)C)C
Inchi: 1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
Inchi Key: YHRUHBBTQZKMEX-YFVJMOTDSA-N
Cas No: 19317-11-4

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 5280598
Zinc: ZINC1529658
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 220.183
Molar Refractivity 60.13
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 198.00 to 201.00 @ 8.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.000187
Vapor Density (Air =1)
Fraction Csp3 0.58
LogP 4.605
iLOGP 3.17
XLOGP3 4.01
WLOGP 3.24
MLOGP 2.95
ESOL Log S -3.06
ESOL Solubility (mg/ml) 0.173
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.26
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.55
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.547
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.286
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