CAS RN: 67333-67-9
Methyl 2,6-dimethyl-4-oxocyclohex-2-enecarboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS67333-67-9
- Purity/Analytical Methods: >99.0%
67333-67-9 / methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
Basic Information
CAS
67333-67-9
Multi CAS
No
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h4,7,9H,5H2,1-3H3
InChIKey
PFJHRKIZEPYPOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.05
TPSA
43.37
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
0.8
Consensus LogP
1.1
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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