CAS RN: 258843-62-8
Hoechst 33258 analog
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- Product code: starshine_CAS258843-62-8
- Purity/Analytical Methods: >99.0%
258843-62-8 / 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
Basic Information
CAS
258843-62-8
Multi CAS
No
Molecular Formula
C29H30N6O3
Molecular Weight
510.600000
Exact Mass
510.237939
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=CC=C6)OCCCC(=O)O
InChI
InChI=1S/C29H30N6O3/c1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37/h2,4-5,7-10,16-18H,3,6,11-15H2,1H3,(H,30,32)(H,31,33)(H,36,37)
InChIKey
QXQZJBBLMSBZHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
148.69
TPSA
110.37
LogP / Solubility
WLOGP
4.77
MLOGP
4.23
XLogP3
1.9
Consensus LogP
3.63
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
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
5.5
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