CAS RN: 1321517-59-2
6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
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- Product code: starshine_CAS1321517-59-2
- Purity/Analytical Methods: >99.0%
1321517-59-2 / 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
Basic Information
CAS
1321517-59-2
Multi CAS
No
Molecular Formula
C9H6BrFN4
Molecular Weight
269.070000
Exact Mass
267.975990
SMILES
C1=CC(=CC=C1C2=C(N=NC(=N2)N)Br)F
InChI
InChI=1S/C9H6BrFN4/c10-8-7(13-9(12)15-14-8)5-1-3-6(11)4-2-5/h1-4H,(H2,12,13,15)
InChIKey
MCPCKCYTZUJYKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.33
TPSA
64.69
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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