CAS RN: 26082-22-4
2-Adamantaneacetic acid
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS26082-22-4
- Purity/Analytical Methods: >99.0%
26082-22-4 / 2-(1-adamantyl)acetic acid
Basic Information
CAS
26082-22-4
Multi CAS
Yes
Molecular Formula
C12H18O2
Molecular Weight
194.270000
Exact Mass
194.130680
InChI
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
Physical Properties
Physical Description
White solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.86
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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