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CAS 74222-97-2 DPX-T5648 molecular structure lightbox
CAS RN: 74222-97-2

DPX-T5648

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  • Product code: starshine_CAS74222-97-2
  • Purity/Analytical Methods: >99.0%
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74222-97-2 / methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

Standard CAS: 74222-97-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
74222-97-2
Multi CAS
Yes
Molecular Formula
C15H16N4O5S
Molecular Weight
364.400000
Exact Mass
364.084141
InChI
InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKey
ZDXMLEQEMNLCQG-UHFFFAOYSA-N

Physical Properties

Melting Point
202 °C 397.4-401 °F
Density
1.48 g/cu cm
Physical Description
White solid; White solid.
Appearance
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
88.63
TPSA
127.35

LogP / Solubility

WLOGP
1.39
MLOGP
1.24
XLogP3
1.9
Consensus LogP
1.51
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96

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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