CAS RN: 81053-14-7
“4-Hydroxy-4-(methoxycarbonylmethyl)cyclohexane”
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS81053-14-7
- Purity/Analytical Methods: >99.0%
81053-14-7 / methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
Basic Information
CAS
81053-14-7
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h12H,2-6H2,1H3
InChIKey
UYLWRBIQRPNVNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.06
TPSA
63.6
LogP / Solubility
WLOGP
0.42
MLOGP
0.37
Consensus LogP
0.26
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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