CAS RN: 23491-55-6
Hoechst 33258 analog 5
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS23491-55-6
- Purity/Analytical Methods: >99.0%
23491-55-6 / 6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
Basic Information
CAS
23491-55-6
Multi CAS
No
Molecular Formula
C29H26N6
Molecular Weight
458.600000
Exact Mass
458.221895
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC7=CC=CC=C7C=C6
InChI
InChI=1S/C29H26N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-11,16-18H,12-15H2,1H3,(H,30,32)(H,31,33)
InChIKey
FJXFKDPHPUCTJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
143.83
TPSA
63.84
LogP / Solubility
WLOGP
5.68
MLOGP
5.03
XLogP3
5.6
Consensus LogP
5.44
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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