CAS RN: 944547-46-0

Mycro3

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  • Product code: starshine_CAS944547-46-0
  • Purity/Analytical Methods: >99.0%
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944547-46-0 / ethyl 5-[[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

Standard CAS: 944547-46-0 Multi CAS: No

Basic Information

CAS
944547-46-0
Multi CAS
No
Molecular Formula
C24H17CLF2N6O4
Molecular Weight
526.900000
Exact Mass
526.096787
InChI
InChI=1S/C24H17ClF2N6O4/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
InChIKey
YPPNLSKYXDXQGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
25
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
127.91
TPSA
116.55

LogP / Solubility

WLOGP
4.89
MLOGP
4.34
XLogP3
4.5
Consensus LogP
4.58
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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