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CAS 869296-13-9 T-26c molecular structure lightbox
CAS RN: 869296-13-9

T-26c

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6 package records5 with current stock1 grade group
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  • Product code: starshine_CAS869296-13-9
  • Purity/Analytical Methods: >99.0%
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869296-13-9 / 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid

Standard CAS: 869296-13-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
869296-13-9
Multi CAS
Yes
Molecular Formula
C24H21N3O6S
Molecular Weight
479.500000
Exact Mass
479.115107
InChI
InChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-17(13-34-23(19)27-20)12-33-11-14-5-7-16(8-6-14)24(30)31/h2-9,13H,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
InChIKey
CDQRIIUMNLMHRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
126.3
TPSA
130.61

LogP / Solubility

WLOGP
3.34
MLOGP
2.97
XLogP3
2.6
Consensus LogP
2.97
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

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)
-3.27

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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