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Scentenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Scentenal
IUPAC Name: 8-methoxytricyclo[5.2.1.02,6]decane-4-carbaldehyde
Molecular Formula: C12H18O2
SMILES: COC1CC2CC1C3C2CC(C3)C=O
Inchi: 1S/C12H18O2/c1-14-12-5-8-4-11(12)10-3-7(6-13)2-9(8)10/h6-12H,2-5H2,1H3
Inchi Key: UOGMZEGKCNHMBF-UHFFFAOYSA-N
Cas No: 86803-90-9

Functional Group

Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 163529
Zinc: ZINC5998195
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.27
Mass (g/mol) 194.131
Molar Refractivity 54.74
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 92.00 to 100.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 1.883
iLOGP 2.29
XLOGP3 1.39
WLOGP 1.88
MLOGP 1.95
ESOL Log S -1.79
ESOL Solubility (mg/ml) 3.16
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.55
Ali Solubility (mg/ml) 5.53
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.35
Silicos-IT Solubility (mg/ml) 8.76
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.858
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.804
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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