CAS RN: 1256094-72-0
AI-10-49
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1256094-72-0
- Purity/Analytical Methods: >99.0%
1256094-72-0 / 6-(trifluoromethoxy)-2-[5-[2-[2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-1H-benzimidazole
Basic Information
CAS
1256094-72-0
Multi CAS
No
Molecular Formula
C30H22F6N6O5
Molecular Weight
660.500000
Exact Mass
660.155587
SMILES
C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C30H22F6N6O5/c31-29(32,33)46-17-1-5-21-25(13-17)41-27(39-21)23-7-3-19(15-37-23)44-11-9-43-10-12-45-20-4-8-24(38-16-20)28-40-22-6-2-18(14-26(22)42-28)47-30(34,35)36/h1-8,13-16H,9-12H2,(H,39,41)(H,40,42)
InChIKey
WJBSSBFGPKTMQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
30
Fraction Csp3
0.2
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
153.82
TPSA
129.29
LogP / Solubility
WLOGP
6.83
MLOGP
6.07
XLogP3
6.2
Consensus LogP
6.37
Log S (ESOL)
-7.92
Class (ESOL)
Insoluble
Log S (Ali)
-9.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.07
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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