CAS RN: 2320-30-1
3,5-Dimethylcyclohexanone (mixture of isomers)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD1282
- Purity/Analytical Methods: >98.0%(GC)
2320-30-1 / 3,5-dimethylcyclohexan-1-one
Basic Information
CAS
2320-30-1
Multi CAS
No
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
SMILES
CC1CC(CC(=O)C1)C
InChI
InChI=1S/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3
InChIKey
MSANHHHQJYQEOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.88
H-bond acceptors
1
Molar refractivity
37.19
TPSA
17.07
LogP / Solubility
WLOGP
2.01
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
