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[ CAS No. 51460-26-5 ] {[proInfo.proName]}

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Chemical Structure| 51460-26-5
Chemical Structure| 51460-26-5
Structure of 51460-26-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51460-26-5 ]

CAS No. :51460-26-5 MDL No. :MFCD00867493
Formula : C10H11N4NaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 322.27 Pubchem ID :-
Synonyms :
Chemical Name :Sodium 5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate

Calculated chemistry of [ 51460-26-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.49
TPSA : 153.37 ?2

Pharmacokinetics

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) : -9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.16
Log Po/w (XLOGP3) : -1.4
Log Po/w (WLOGP) : -0.69
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : -2.36
Consensus Log Po/w : -3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 56.3 mg/ml ; 0.175 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 15.5 mg/ml ; 0.048 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.0
Solubility : 325.0 mg/ml ; 1.01 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.59

Safety of [ 51460-26-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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