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CAS 94125-34-5 Prosulfuron molecular structure lightbox
CAS RN: 94125-34-5

Prosulfuron

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  • Product code: starshine_CAS94125-34-5
  • Purity/Analytical Methods: >99.0%
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94125-34-5 / 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

Standard CAS: 94125-34-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
94125-34-5
Multi CAS
Yes
Molecular Formula
C15F3H16N5O4S
Molecular Weight
419.400000
Exact Mass
419.087510
InChI
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKey
LTUNNEGNEKBSEH-UHFFFAOYSA-N

Physical Properties

Melting Point
155 °C (decomp.)
Density
1.45 g/cu cm at 20 °C
Appearance
Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
91.27
TPSA
123.17

LogP / Solubility

WLOGP
2.19
MLOGP
1.96
XLogP3
3.4
Consensus LogP
2.52
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

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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