CAS RN: 951571-70-3
Neurotoxin Inhibitor
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS951571-70-3
- Purity/Analytical Methods: >99.0%
951571-70-3 / 1-(1,3-benzothiazol-2-yl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
Basic Information
CAS
951571-70-3
Multi CAS
No
Molecular Formula
C19H14N4OS
Molecular Weight
346.400000
Exact Mass
346.088832
InChI
InChI=1S/C19H14N4OS/c24-17-10-13(12-6-2-1-3-7-12)14-11-20-23(18(14)22-17)19-21-15-8-4-5-9-16(15)25-19/h1-9,11,13H,10H2,(H,22,24)
InChIKey
HLFQUUKVLVOMHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
20
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.27
TPSA
59.81
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.6
Consensus LogP
3.69
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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