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Methyl cedryl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl cedryl ether
IUPAC Name: (2R,5S,7R,8R)-8-methoxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane
Molecular Formula: C16H28O
SMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC
Inchi: 1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15-,16?/m1/s1
Inchi Key: HRGPYCVTDOECMG-FETWPZQLSA-N
Cas No: 67874-81-1

Functional Group

Ethers
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 62241
Zinc: ZINC199877258
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.39
Mass (g/mol) 236.214
Molar Refractivity 73.29
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 3
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 268.31
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.264
iLOGP 3.30
XLOGP3 4.42
WLOGP 4.26
MLOGP 4.06
ESOL Log S -4.02
ESOL Solubility (mg/ml) 0.022
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.33
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.89
Silicos-IT Solubility (mg/ml) 0.03
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) -4.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.863
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.429
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0