![CAS 620112-78-9 alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/620112-78-9.gif)
CAS RN: 620112-78-9
alpha-[[9-Methyl-2-(3-methylphenoxy)-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_CAS620112-78-9
- Purity/Analytical Methods: >99.0%
620112-78-9 / 2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Basic Information
CAS
620112-78-9
Multi CAS
Yes
Molecular Formula
C26H18N4O2S
Molecular Weight
450.500000
Exact Mass
450.115047
InChI
InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
InChIKey
VFSVKVQMZDJFQX-NBVRZTHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
25
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
130.56
TPSA
80.28
LogP / Solubility
WLOGP
5.78
MLOGP
5.11
XLogP3
4.9
Consensus LogP
5.26
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
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)
-1.37
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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