CAS RN: 2095832-33-8
DMA (trihydrochloride)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2095832-33-8
- Purity/Analytical Methods: >99.0%
2095832-33-8 / 2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
Basic Information
CAS
2095832-33-8
Multi CAS
No
Molecular Formula
C27H31Cl3N6O2
Molecular Weight
577.900000
Exact Mass
576.157407
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.Cl.Cl.Cl
InChI
InChI=1S/C27H28N6O2.3ClH/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);3*1H
InChIKey
NJYXXGULZHPSHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
161.18
TPSA
82.3
LogP / Solubility
WLOGP
5.81
MLOGP
5.16
XLogP3
5.81
Consensus LogP
5.59
Log S (ESOL)
-7.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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