CAS RN: 341010-36-4
3-(piperazin-1-yl)-1,2,4-triazine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS341010-36-4
- Purity/Analytical Methods: >99.0%
341010-36-4 / 3-piperazin-1-yl-1,2,4-triazine
Basic Information
CAS
341010-36-4
Multi CAS
No
Molecular Formula
C7H11N5
Molecular Weight
165.200000
Exact Mass
165.101445
InChI
InChI=1S/C7H11N5/c1-2-10-11-7(9-1)12-5-3-8-4-6-12/h1-2,8H,3-6H2
InChIKey
UHQLUVOGSDHXTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.91
TPSA
53.94
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.64
XLogP3
-1
Consensus LogP
-0.79
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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