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Cycloeudesmol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cycloeudesmol
IUPAC Name: 2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]propan-2-ol
Molecular Formula: C15H24
SMILES: CC1CCCC2(C13CC3(CC2)C(C)(C)O)C
Inchi: 1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1
Inchi Key: JUXDFQMZOFALSA-PMOUVXMZSA-N
Cas No: 53823-06-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 442362
Zinc: ZINC4098253
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 222.198
Molar Refractivity 68.78
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 3
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 256.00 to 257.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.754
iLOGP 3.28
XLOGP3 5.44
WLOGP 4.73
MLOGP 4.63
ESOL Log S -4.47
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.20
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.80
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.879
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.054
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 1
OCT2 inhibitor 0