CAS RN: 792184-90-8
ASP-2905)
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS792184-90-8
- Purity/Analytical Methods: >99.0%
792184-90-8 / 2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
Basic Information
CAS
792184-90-8
Multi CAS
Yes
Molecular Formula
C20FH17N8
Molecular Weight
388.400000
Exact Mass
388.156021
InChI
InChI=1S/C20H17FN8/c21-14-7-9-16(10-8-14)26-20-28-18(24-13-17-22-11-4-12-23-17)27-19(29-20)25-15-5-2-1-3-6-15/h1-12H,13H2,(H3,24,25,26,27,28,29)
InChIKey
APYUZVKHUKMAIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
108.59
TPSA
100.54
LogP / Solubility
WLOGP
3.9
MLOGP
3.45
XLogP3
4
Consensus LogP
3.78
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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