CAS RN: 2223019-53-0
IZCZ-3
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS2223019-53-0
- Purity/Analytical Methods: >99.0%
2223019-53-0 / 9-ethyl-3-[1-(4-methoxyphenyl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-2-yl]carbazole
Basic Information
CAS
2223019-53-0
Multi CAS
No
Molecular Formula
C46H49N7O
Molecular Weight
715.900000
Exact Mass
715.399859
SMILES
CCN1C2=C(C=C(C=C2)C3=NC(=C(N3C4=CC=C(C=C4)OC)C5=CC=C(C=C5)N6CCN(CC6)C)C7=CC=C(C=C7)N8CCN(CC8)C)C9=CC=CC=C91
InChI
InChI=1S/C46H49N7O/c1-5-52-42-9-7-6-8-40(42)41-32-35(14-23-43(41)52)46-47-44(33-10-15-36(16-11-33)50-28-24-48(2)25-29-50)45(53(46)38-19-21-39(54-4)22-20-38)34-12-17-37(18-13-34)51-30-26-49(3)27-31-51/h6-23,32H,5,24-31H2,1-4H3
InChIKey
SETZGUYDZNTJCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
36
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
224.52
TPSA
44.94
LogP / Solubility
WLOGP
8.51
MLOGP
7.55
XLogP3
8.2
Consensus LogP
8.09
Log S (ESOL)
-9.61
Class (ESOL)
Insoluble
Log S (Ali)
-11.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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