CAS RN: 337349-54-9
Necrostatin-5
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS337349-54-9
- Purity/Analytical Methods: >99.0%
337349-54-9 / 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
Basic Information
CAS
337349-54-9
Multi CAS
No
Molecular Formula
C19H17N3O2S2
Molecular Weight
383.500000
Exact Mass
383.076219
InChI
InChI=1S/C19H17N3O2S2/c1-24-13-8-6-12(7-9-13)22-18(23)16-14-4-2-3-5-15(14)26-17(16)21-19(22)25-11-10-20/h6-9H,2-5,11H2,1H3
InChIKey
VGONMECBFMCKBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
104.75
TPSA
67.91
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
4.4
Consensus LogP
3.95
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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