![CAS 620113-73-7 alpha-[[2-(4-Fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/620113-73-7.gif)
CAS RN: 620113-73-7
alpha-[[2-(4-Fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS620113-73-7
- Purity/Analytical Methods: >99.0%
620113-73-7 / 2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Basic Information
CAS
620113-73-7
Multi CAS
Yes
Molecular Formula
C25FH15N4O2S
Molecular Weight
454.500000
Exact Mass
454.089975
InChI
InChI=1S/C25H15FN4O2S/c1-15-5-4-12-30-22(15)29-23(32-18-10-8-17(26)9-11-18)19(25(30)31)13-16(14-27)24-28-20-6-2-3-7-21(20)33-24/h2-13H,1H3/b16-13+
InChIKey
IPZHFKHGSYRBNT-DTQAZKPQSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
25
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
125.78
TPSA
80.28
LogP / Solubility
WLOGP
5.61
MLOGP
4.97
XLogP3
4.6
Consensus LogP
5.06
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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