CAS RN: 2765625-93-0
SJ6986
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- Product code: starshine_CAS2765625-93-0
- Purity/Analytical Methods: >99.0%
2765625-93-0 / N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-(trifluoromethoxy)benzenesulfonamide
Basic Information
CAS
2765625-93-0
Multi CAS
No
Molecular Formula
C20F3H14N3O7S
Molecular Weight
497.400000
Exact Mass
497.050455
InChI
InChI=1S/C20H14F3N3O7S/c21-20(22,23)33-14-3-1-2-4-15(14)34(31,32)25-10-5-6-11-12(9-10)19(30)26(18(11)29)13-7-8-16(27)24-17(13)28/h1-6,9,13,25H,7-8H2,(H,24,27,28)
InChIKey
RKAFYSIKAVFVPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.05
TPSA
138.95
LogP / Solubility
WLOGP
1.79
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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