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Tricyclodecanedimethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tricyclodecanedimethanol
IUPAC Name: [8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol
Molecular Formula: C12H20O2
SMILES: C1CC2C3CC(C2C1CO)CC3CO
Inchi: 1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2
Inchi Key: OTLDLKLSNZMTTA-UHFFFAOYSA-N
Cas No: 26896-48-0

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 160138
Zinc: ZINC100124327
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 196.146
Molar Refractivity 55.78
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 3
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 349.00 to 352.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.269
iLOGP 2.24
XLOGP3 1.52
WLOGP 1.27
MLOGP 2.09
ESOL Log S -1.88
ESOL Solubility (mg/ml) 2.57
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 2.06
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.93
Silicos-IT Solubility (mg/ml) 23.1
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.46
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.049
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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