CAS RN: 38432-77-8
2-Isopropyl-2-adamantanol
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: starshine_CAS38432-77-8
- Purity/Analytical Methods: >99.0%
38432-77-8 / 2-propan-2-yladamantan-2-ol
Basic Information
CAS
38432-77-8
Multi CAS
No
Molecular Formula
C13H22O
Molecular Weight
194.310000
Exact Mass
194.167065
InChI
InChI=1S/C13H22O/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9/h8-12,14H,3-7H2,1-2H3
InChIKey
ZYAFZSLKABJJJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.83
TPSA
20.23
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
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)
-1.9
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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