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[ CAS No. 2703756-61-8 ] {[proInfo.proName]}

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Chemical Structure| 2703756-61-8
Chemical Structure| 2703756-61-8
Structure of 2703756-61-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2703756-61-8 ]

CAS No. :2703756-61-8 MDL No. :MFCD34178742
Formula : C8H5N2NaO2S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 216.19 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2703756-61-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.04
TPSA : 107.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.52
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : -0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.578 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0816 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.22 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 2703756-61-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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