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[ CAS No. 554-57-4 ] {[proInfo.proName]}

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Chemical Structure| 554-57-4
Chemical Structure| 554-57-4
Structure of 554-57-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 554-57-4 ]

CAS No. :554-57-4 MDL No. :MFCD00083416
Formula : C5H8N4O3S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FLOSMHQXBMRNHR-UHFFFAOYSA-N
M.W : 236.27 Pubchem ID :4100
Synonyms :
CL 849; L-58461
Chemical Name :N-(3-Methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide

Calculated chemistry of [ 554-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.79
TPSA : 144.03 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : -2.28
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : -0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.52
Solubility : 7.15 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (Ali) : -2.71
Solubility : 0.46 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.45
Solubility : 84.8 mg/ml ; 0.359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 554-57-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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