CAS RN: 422513-13-1
Hesperadin
Product Availability
Choose a grade to view its available package options.
9 package records7 with current stock4 grade groups
- Product code: ICTH1708
- Purity/Analytical Methods: >95.0%(HPLC)
422513-13-1 / N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]ethanesulfonamide
Basic Information
CAS
422513-13-1
Multi CAS
Yes
Molecular Formula
C29H32N4O3S
Molecular Weight
516.700000
Exact Mass
516.219512
InChI
InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)
InChIKey
SGZZQKMOFHIDKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
149.11
TPSA
90.87
LogP / Solubility
WLOGP
5.29
MLOGP
4.69
XLogP3
4.2
Consensus LogP
4.73
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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