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Calarene epoxide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Calarene epoxide
IUPAC Name: 6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
Molecular Formula: C15H24O
SMILES: CC1CCC2C3(C1(C4C(C4(C)C)CC3)C)O2
Inchi: 1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3
Inchi Key: UYPPHUAQDGUVKN-UHFFFAOYSA-N
Cas No: 68926-75-0

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 111446
Zinc: ZINC6031141
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 220.183
Molar Refractivity 66.37
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 4
TPSA 12.53
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 264.00 to 265.00
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.626
iLOGP 3.09
XLOGP3 3.70
WLOGP 3.63
MLOGP 3.81
ESOL Log S -3.54
ESOL Solubility (mg/ml) 0.064
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.65
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.26
Silicos-IT Solubility (mg/ml) 0.12
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) -5.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.597
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.897
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 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