CAS RN: 67451-76-7
3-methylcyclohexaneacetic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS67451-76-7
- Purity/Analytical Methods: >99.0%
67451-76-7 / 2-(3-methylcyclohexyl)acetic acid
Basic Information
CAS
67451-76-7
Multi CAS
No
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
InChI
InChI=1S/C9H16O2/c1-7-3-2-4-8(5-7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
AEWINPKFTZLDHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.37
TPSA
37.3
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.7
Consensus LogP
2.33
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.05
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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