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1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
IUPAC Name: 1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
Molecular Formula: C11H16O3
SMILES: CC1(C2CCC(O1)(C=C2)C)C
Inchi: 1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3
Inchi Key: LOOYOTLEOHYYOV-UHFFFAOYSA-N
Cas No: 92760-25-3

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 523035
Zinc: ZINC15169330
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.24
Mass (g/mol) 152.12
Molar Refractivity 56.03
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 3
TPSA 38.69
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 179.00 to 181.00
Vapor Pressure (mmHg@25.00 °C) 1.238
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 2.52
iLOGP 2.62
XLOGP3 2.85
WLOGP 2.36
MLOGP 1.78
ESOL Log S -2.91
ESOL Solubility (mg/ml) 0.244
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.28
Silicos-IT Solubility (mg/ml) 0.1
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) -5.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.829
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.698
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 1
OCT2 inhibitor 0