CAS RN: 188860-26-6
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- Product code: starshine_CAS188860-26-6
- Purity/Analytical Methods: >99.0%
188860-26-6 / 2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
Basic Information
CAS
188860-26-6
Multi CAS
No
Molecular Formula
C27H28N6O2
Molecular Weight
468.500000
Exact Mass
468.227374
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=C(C=C6)OC)OC
InChI
InChI=1S/C27H28N6O2/c1-32-10-12-33(13-11-32)19-6-8-21-23(16-19)31-26(29-21)17-4-7-20-22(14-17)30-27(28-20)18-5-9-24(34-2)25(15-18)35-3/h4-9,14-16H,10-13H2,1-3H3,(H,28,30)(H,29,31)
InChIKey
BMRRDFCQNOZNNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
139.43
TPSA
82.3
LogP / Solubility
WLOGP
4.54
MLOGP
4.03
XLogP3
4.3
Consensus LogP
4.29
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
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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