CAS RN: 852391-20-9
Necrostatin-2 S enantioMer
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS852391-20-9
- Purity/Analytical Methods: >99.0%
852391-20-9 / 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
Basic Information
CAS
852391-20-9
Multi CAS
Yes
Molecular Formula
C13H12CLN3O2
Molecular Weight
277.700000
Exact Mass
277.061804
InChI
InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)
InChIKey
WIKGAEMMNQTUGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.1
TPSA
65.2
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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