CAS RN: 2827-46-5
N,N’,N”-trimethyl-1,3,5-triazine-2,4,6-triamine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2827-46-5
- Purity/Analytical Methods: >99.0%
2827-46-5 / 2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-triamine
Basic Information
CAS
2827-46-5
Multi CAS
No
Molecular Formula
C6H12N6
Molecular Weight
168.200000
Exact Mass
168.112344
InChI
InChI=1S/C6H12N6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3,(H3,7,8,9,10,11,12)
InChIKey
LGEXGKUJMFHVSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
48.47
TPSA
74.76
LogP / Solubility
MLOGP
-0.01
XLogP3
0.9
Consensus LogP
0.3
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.75
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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