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CAS 23554-98-5 Hoechst 33258 analog 3 molecular structure lightbox
CAS RN: 23554-98-5

Hoechst 33258 analog 3

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  • Product code: starshine_CAS23554-98-5
  • Purity/Analytical Methods: >99.0%
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23554-98-5 / 2-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

Standard CAS: 23554-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23554-98-5
Multi CAS
No
Molecular Formula
C26H26N6
Molecular Weight
422.500000
Exact Mass
422.221895
SMILES
CC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C26H26N6/c1-17-3-5-18(6-4-17)25-27-21-9-7-19(15-23(21)29-25)26-28-22-10-8-20(16-24(22)30-26)32-13-11-31(2)12-14-32/h3-10,15-16H,11-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKey
SISCTNULNFGYKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
131.06
TPSA
63.84

LogP / Solubility

WLOGP
4.83
MLOGP
4.28
XLogP3
4.7
Consensus LogP
4.6
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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