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Methylcamphenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methylcamphenoate
IUPAC Name: methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
Molecular Formula: C11H18O2
SMILES: CC1(CC2CC(C1C2)C(=O)OC)C
Inchi: 1S/C11H18O2/c1-11(2)6-7-4-8(9(11)5-7)10(12)13-3/h7-9H,4-6H2,1-3H3
Inchi Key: ZVLGEOXMDTXXEI-UHFFFAOYSA-N
Cas No: 52557-97-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 103659
Zinc: ZINC5762510
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.26
Mass (g/mol) 182.131
Molar Refractivity 51.79
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 80.00 @ 3.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.148
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 2.232
iLOGP 2.66
XLOGP3 2.78
WLOGP 2.23
MLOGP 2.48
ESOL Log S -2.59
ESOL Solubility (mg/ml) 0.469
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.99
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.97
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.724
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.886
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 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0