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CAS 318515-70-7 [[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]-carbamic acid ethyl ester molecular structure lightbox
CAS RN: 318515-70-7

[[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]-carbamic acid ethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260223 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS318515-70-7
  • Purity/Analytical Methods: >99.0%
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318515-70-7 / ethyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate

Standard CAS: 318515-70-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
318515-70-7
Multi CAS
Yes
Molecular Formula
C19H25N3O6S
Molecular Weight
423.500000
Exact Mass
423.146407
InChI
InChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)
InChIKey
QPESVQUXCCFSRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
105.59
TPSA
121.88

LogP / Solubility

WLOGP
1.94
MLOGP
1.74
XLogP3
2.2
Consensus LogP
1.96
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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