CAS RN: 2170606-74-1
“DB2313(DB 2313)”
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2170606-74-1
- Purity/Analytical Methods: >99.0%
2170606-74-1 / 2-[4-[[2-fluoro-3-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
Basic Information
CAS
2170606-74-1
Multi CAS
No
Molecular Formula
C42H41FN8O2
Molecular Weight
708.800000
Exact Mass
708.333651
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)OCC4=C(C(=CC=C4)COC5=CC=C(C=C5)C6=NC7=C(N6)C=C(C=C7)C(=NC(C)C)N)F)N
InChI
InChI=1S/C42H41FN8O2/c1-24(2)46-39(44)28-12-18-34-36(20-28)50-41(48-34)26-8-14-32(15-9-26)52-22-30-6-5-7-31(38(30)43)23-53-33-16-10-27(11-17-33)42-49-35-19-13-29(21-37(35)51-42)40(45)47-25(3)4/h5-21,24-25H,22-23H2,1-4H3,(H2,44,46)(H2,45,47)(H,48,50)(H,49,51)
InChIKey
NUVPJXUYFGWDGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
36
Fraction Csp3
0.19
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
209.84
TPSA
152.58
LogP / Solubility
WLOGP
8.3
MLOGP
7.36
XLogP3
6.9
Consensus LogP
7.52
Log S (ESOL)
-9.17
Class (ESOL)
Insoluble
Log S (Ali)
-11.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.15
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
6
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