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CAS 400852-66-6 Mesosulfuron [iso] molecular structure lightbox
CAS RN: 400852-66-6

Mesosulfuron [iso]

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Batchno.20251230 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS400852-66-6
  • Purity/Analytical Methods: >99.0%
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400852-66-6 / 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

Standard CAS: 400852-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400852-66-6
Multi CAS
Yes
Molecular Formula
C16H19N5O9S2
Molecular Weight
489.500000
Exact Mass
489.062420
InChI
InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)
InChIKey
MAYMYMXYWIVVOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
4
Molar refractivity
109.56
TPSA
202.98

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.18
XLogP3
0.3
Consensus LogP
-0.04
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.88

Drug-likeness / Medicinal Chemistry

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

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