CAS RN: 4354-56-7
6-CYCLOHEXYL-HEXANOIC ACID
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS4354-56-7
- Purity/Analytical Methods: >99.0%
4354-56-7 / 6-cyclohexylhexanoic acid
Basic Information
CAS
4354-56-7
Multi CAS
No
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h11H,1-10H2,(H,13,14)
InChIKey
FIDNHQYXZUPELG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.3
TPSA
37.3
LogP / Solubility
WLOGP
3.6
MLOGP
3.17
XLogP3
4.4
Consensus LogP
3.72
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly 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)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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