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

2,4-Dodecadien-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2,4-Dodecadien-1-ol
IUPAC Name: (2E,4E)-dodeca-2,4-dien-1-ol
Molecular Formula: C12H22O
SMILES: CCCCCCCC=CC=CCO
Inchi: 1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-11,13H,2-7,12H2,1H3/b9-8+,11-10+
Inchi Key: RZDDYVXRTNDWOD-BNFZFUHLSA-N
Cas No: 18485-38-6

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 6436491
Zinc: ZINC2560468
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.30
Mass (g/mol) 182.167
Molar Refractivity 60.01
Net Charge
HBD 1
HBA 1
Rt Bonds 8
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 21.00 to 23.00
Boiling Point (°C@760.00mm Hg) 105.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 3.452
iLOGP 3.23
XLOGP3 4.20
WLOGP 3.45
MLOGP 3.16
ESOL Log S -3.09
ESOL Solubility (mg/ml) 0.149
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.33
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.71
Silicos-IT Solubility (mg/ml) 0.36
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) -4.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.636
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.79
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