CAS RN: 1313391-57-9
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9H-carbazole
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- Product code: starshine_CAS1313391-57-9
- Purity/Analytical Methods: >99.0%
1313391-57-9 / 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
Basic Information
CAS
1313391-57-9
Multi CAS
No
Molecular Formula
C33H22N4
Molecular Weight
474.600000
Exact Mass
474.184447
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C33H22N4/c1-4-12-23(13-5-1)31-34-32(24-14-6-2-7-15-24)36-33(35-31)25-20-21-30-28(22-25)27-18-10-11-19-29(27)37(30)26-16-8-3-9-17-26/h1-22H
InChIKey
VPPRLINZYBFAMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
37
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
150.47
TPSA
43.6
LogP / Solubility
WLOGP
7.97
MLOGP
7.05
XLogP3
8
Consensus LogP
7.67
Log S (ESOL)
-8.28
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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