CAS RN: 444606-18-2
SB-681323
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- Product code: starshine_CAS444606-18-2
- Purity/Analytical Methods: >99.0%
444606-18-2 / 8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
Basic Information
CAS
444606-18-2
Multi CAS
No
Molecular Formula
C23F3H19N4O3
Molecular Weight
456.400000
Exact Mass
456.140925
InChI
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
InChIKey
ORVNHOYNEHYKJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
116.76
TPSA
100.27
LogP / Solubility
WLOGP
2.94
MLOGP
2.62
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
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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