CAS RN: 882531-87-5
R-1530
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS882531-87-5
- Purity/Analytical Methods: >99.0%
882531-87-5 / 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
Basic Information
CAS
882531-87-5
Multi CAS
Yes
Molecular Formula
C18H14CLFN4O
Molecular Weight
356.800000
Exact Mass
356.084017
InChI
InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
InChIKey
UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.31
TPSA
62.3
LogP / Solubility
WLOGP
4.75
MLOGP
4.19
XLogP3
4.4
Consensus LogP
4.45
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble
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)
-1.53
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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