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Cedrenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cedrenol
IUPAC Name: 2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
Molecular Formula: C15H24O
SMILES: CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O
Inchi: 1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3
Inchi Key: DJYWGTBEZVORGE-UHFFFAOYSA-N
Cas No: 28231-03-0

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: 119831
Zinc: ZINC4026824
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 20.183
Molar Refractivity 68.04
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 80.00 to 86.00
Boiling Point (°C@760.00mm Hg) 66.00 to 169.00 @ 9.50 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00024
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 3.386
iLOGP 2.88
XLOGP3 3.56
WLOGP 3.39
MLOGP 3.67
ESOL Log S -3.45
ESOL Solubility (mg/ml) 0.078
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.67
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.24
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) -5.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.009
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.789
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0