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CAS 106050-84-4 2-(2-(3-iodo-4-hydroxyphenyl)-6-benzimidazolyl)-6-(1-methyl-4-piperazyl)benzimidazole molecular structure lightbox
CAS RN: 106050-84-4

2-(2-(3-iodo-4-hydroxyphenyl)-6-benzimidazolyl)-6-(1-methyl-4-piperazyl)benzimidazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS106050-84-4
  • Purity/Analytical Methods: >99.0%
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106050-84-4 / 2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

2-(2-(3-Iodo-4-hydroxyphenyl)-6-benzimidazolyl)-6-(1-methyl-4-piperazyl)benzimidazole | RefChem:83968 | 2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

Standard CAS: 106050-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106050-84-4
Multi CAS
No
Molecular Formula
C25H23IN6O
Molecular Weight
550.400000
Exact Mass
550.097810
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=C(C=C6)O)I
InChI
InChI=1S/C25H23IN6O/c1-31-8-10-32(11-9-31)17-4-6-20-22(14-17)30-25(28-20)16-2-5-19-21(13-16)29-24(27-19)15-3-7-23(33)18(26)12-15/h2-7,12-14,33H,8-11H2,1H3,(H,27,29)(H,28,30)
InChIKey
ZGUNSONXLSTYPT-UHFFFAOYSA-N
Synonyms
2-(2-(3-Iodo-4-hydroxyphenyl)-6-benzimidazolyl)-6-(1-methyl-4-piperazyl)benzimidazole RefChem:83968 2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol orb1706355 SCHEMBL10070224

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
140.71
TPSA
84.07

LogP / Solubility

WLOGP
4.84
MLOGP
4.3
XLogP3
4.6
Consensus LogP
4.58
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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