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Cedrenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cedrenyl acetate
IUPAC Name: [(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
Molecular Formula: C17H26O2
SMILES: CC1CCC2C13CC=C(C(C3)C2(C)C)COC(=O)C
Inchi: 1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m1/s1
Inchi Key: AICQDCHSUWFHCC-ZUFFMMDNSA-N
Cas No: 1405-92-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 102120
Zinc: ZINC6031035
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 262.39
Mass (g/mol) 262.193
Molar Refractivity 77.78
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 332.00 to 333.00  
Vapor Pressure (mmHg@25.00 °C) 0.00013
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 3.958
iLOGP 3.46
XLOGP3 3.94
WLOGP 3.96
MLOGP 3.94
ESOL Log S -3.75
ESOL Solubility (mg/ml) 0.047
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.19
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.61
Silicos-IT Solubility (mg/ml) 0.06
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) -5.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.834
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.369
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0