CAS RN: 698394-73-9
GSK-1605786
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS698394-73-9
- Purity/Analytical Methods: >99.0%
698394-73-9 / 4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
Basic Information
CAS
698394-73-9
Multi CAS
No
Molecular Formula
C22H21CLN2O4S
Molecular Weight
444.900000
Exact Mass
444.091056
InChI
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
InChIKey
JRWROCIMSDXGOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
116.24
TPSA
90.18
LogP / Solubility
WLOGP
4.3
MLOGP
3.82
XLogP3
4.6
Consensus LogP
4.24
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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