CAS RN: 473994-26-2
5-Adamantan-1-yl-4H-1,2,4-triazol-3-ylamine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS473994-26-2
- Purity/Analytical Methods: >99.0%
473994-26-2 / 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine
Basic Information
CAS
473994-26-2
Multi CAS
No
Molecular Formula
C12H18N4
Molecular Weight
218.300000
Exact Mass
218.153147
InChI
InChI=1S/C12H18N4/c13-11-14-10(15-16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H3,13,14,15,16)
InChIKey
YAOKRNZRTCOYSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.65
TPSA
67.59
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
2.5
Consensus LogP
1.99
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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