CAS RN: 418805-51-3
3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS418805-51-3
- Purity/Analytical Methods: >99.0%
418805-51-3 / (5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Basic Information
CAS
418805-51-3
Multi CAS
Yes
Molecular Formula
C13H17N3O2
Molecular Weight
247.290000
Exact Mass
247.132077
InChI
InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)/t9-,10+,12?,13?
InChIKey
NTUMBFHGMUZUBG-ASZHBFLOSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.75
TPSA
68.01
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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