![CAS 828-52-4 4-HYDROXYMETHYL-BICYCLO[2.2.2]OCTANE-1-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/828-52-4.gif)
CAS RN: 828-52-4
4-HYDROXYMETHYL-BICYCLO[2.2.2]OCTANE-1-CARBOXYLIC ACID
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- Product code: starshine_CAS828-52-4
- Purity/Analytical Methods: >99.0%
828-52-4 / 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylic acid
Basic Information
CAS
828-52-4
Multi CAS
No
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
InChI
InChI=1S/C10H16O3/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h11H,1-7H2,(H,12,13)
InChIKey
CPVMAYNPSFMOGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.29
TPSA
57.53
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
0.7
Consensus LogP
1.11
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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