CAS RN: 4511-99-3
3-AMINO-5,6-DIPHENYL-1,2,4-TRIAZINE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4511-99-3
- Purity/Analytical Methods: >99.0%
4511-99-3 / 5,6-diphenyl-1,2,4-triazin-3-amine
Basic Information
CAS
4511-99-3
Multi CAS
No
Molecular Formula
C15H12N4
Molecular Weight
248.280000
Exact Mass
248.106196
InChI
InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
InChIKey
NZRHOWNFGASHMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.11
TPSA
64.69
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.2
Consensus LogP
2.48
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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