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CAS RN: 305820-75-1
PD 173952
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS305820-75-1
- Purity/Analytical Methods: >99.0%
305820-75-1 / 6-(2,6-dichlorophenyl)-8-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
Basic Information
CAS
305820-75-1
Multi CAS
No
Molecular Formula
C24H21CL2N5O2
Molecular Weight
482.400000
Exact Mass
481.107230
InChI
InChI=1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
InChIKey
XZEJMVDCQZRHLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
132.99
TPSA
72.28
LogP / Solubility
WLOGP
4.88
MLOGP
4.33
XLogP3
4.6
Consensus LogP
4.6
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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