CAS RN: 30282-14-5
2-HYDROXYCYCLOHEXANONE DIMER
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS30282-14-5
- Purity/Analytical Methods: >99.0%
30282-14-5 / 2-hydroxycyclohexan-1-one
Basic Information
CAS
30282-14-5
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2
InChIKey
ODZTXUXIYGJLMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.48
TPSA
37.3
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.2
Consensus LogP
0.37
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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