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1-Dodecanol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: 1-Dodecanol
IUPAC Name: dodecan-1-ol
Molecular Formula: C12H26O
SMILES: CCCCCCCCCCCCO
Inchi: 1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Inchi Key: LQZZUXJYWNFBMV-UHFFFAOYSA-N
Cas No: 112-53-8

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 8193
Zinc: ZINC1529403
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.33
Mass (g/mol) 186.198
Molar Refractivity 60.96
Net Charge
HBD 1
HBA 1
Rt Bonds 10
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 22.00 to 26.00
Boiling Point (°C@760.00mm Hg) 260.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.00084
Vapor Density (Air =1) 7.4
Fraction Csp3 1.00
LogP 3.9
iLOGP 3.37
XLOGP3 5.13
WLOGP 3.90
MLOGP 3.41
ESOL Log S -3.57
ESOL Solubility (mg/ml) 0.051
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.30
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.15
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.78
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