OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Isobornyl methyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 12

General Information

Common Name: Isobornyl methyl ether
IUPAC Name: 2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
Molecular Formula: C11H20O
SMILES: CC1(C2CCC1(C(C2)OC)C)C
Inchi: 1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3
Inchi Key: ZRHVOKYSOWTPIG-UHFFFAOYSA-N
Cas No: 5331-32-8

Functional Group

Alcohols
Ethers

Drug Likeness

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

Cross References

PubChem: 95330
Zinc: ZINC1640792
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.28
Mass (g/mol) 168.151
Molar Refractivity 51.33
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 70.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 5.8
Fraction Csp3 1.00
LogP 2.848
iLOGP 2.75
XLOGP3 3.26
WLOGP 2.85
MLOGP 2.74
ESOL Log S -2.87
ESOL Solubility (mg/ml) 0.226
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.13
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.62
Silicos-IT Solubility (mg/ml) 0.41
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) -5.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.047
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.793
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