CAS RN: 178481-68-0
Hoechst 33342 analog
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS178481-68-0
- Purity/Analytical Methods: >99.0%
178481-68-0 / N,N-bis(2-chloroethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
Basic Information
CAS
178481-68-0
Multi CAS
No
Molecular Formula
C32H37Cl2N7
Molecular Weight
590.600000
Exact Mass
589.248750
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)CCCC6=CC=C(C=C6)N(CCCl)CCCl
InChI
InChI=1S/C32H37Cl2N7/c1-39-17-19-41(20-18-39)26-10-12-28-30(22-26)38-32(37-28)24-7-11-27-29(21-24)36-31(35-27)4-2-3-23-5-8-25(9-6-23)40(15-13-33)16-14-34/h5-12,21-22H,2-4,13-20H2,1H3,(H,35,36)(H,37,38)
InChIKey
PZEAMYHHAKUANN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
173.01
TPSA
67.08
LogP / Solubility
WLOGP
6.32
MLOGP
5.61
XLogP3
6.6
Consensus LogP
6.18
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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