CAS RN: 287204-45-9

PD180970

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  • Product code: starshine_CAS287204-45-9
  • Purity/Analytical Methods: >99.0%
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287204-45-9 / 6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methylanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

Standard CAS: 287204-45-9 Multi CAS: No

Basic Information

CAS
287204-45-9
Multi CAS
No
Molecular Formula
C21H15Cl2FN4O
Molecular Weight
429.300000
Exact Mass
428.060695
InChI
InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)
InChIKey
SLCFEJAMCRLYRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
114.65
TPSA
59.81

LogP / Solubility

WLOGP
5.49
MLOGP
4.86
XLogP3
5.4
Consensus LogP
5.25
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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