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CAS 357263-13-9 SINOVA SL-02580 molecular structure lightbox
CAS RN: 357263-13-9

SINOVA SL-02580

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  • Product code: starshine_CAS357263-13-9
  • Purity/Analytical Methods: >99.0%
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357263-13-9 / 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Standard CAS: 357263-13-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
357263-13-9
Multi CAS
Yes
Molecular Formula
C22H22N4O4
Molecular Weight
406.400000
Exact Mass
406.164105
InChI
InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKey
OKGPFTLYBPQBIX-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.5
TPSA
95.6

LogP / Solubility

WLOGP
2.13
MLOGP
1.9
XLogP3
2
Consensus LogP
2.01
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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