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CAS 749872-43-3 CID 5951923 molecular structure lightbox
CAS RN: 749872-43-3

CID 5951923

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5 package records0 with current stock1 grade group
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  • Product code: starshine_CAS749872-43-3
  • Purity/Analytical Methods: >99.0%
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749872-43-3 / [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

Standard CAS: 749872-43-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
749872-43-3
Multi CAS
Yes
Molecular Formula
C16H18N2O7S
Molecular Weight
382.400000
Exact Mass
382.083472
InChI
InChI=1S/C16H18N2O7S/c1-17(14-7-8-26(23,24)11-14)15(19)10-25-16(20)6-5-12-3-2-4-13(9-12)18(21)22/h2-6,9,14H,7-8,10-11H2,1H3/b6-5+
InChIKey
URVRJYLSUVXWBC-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
92.92
TPSA
123.89

LogP / Solubility

WLOGP
0.8
MLOGP
0.72
XLogP3
1.1
Consensus LogP
0.87
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49

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

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