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[ CAS No. 1956356-56-1 ] {[proInfo.proName]}

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Chemical Structure| 1956356-56-1
Chemical Structure| 1956356-56-1
Structure of 1956356-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956356-56-1 ]

CAS No. :1956356-56-1 MDL No. :MFCD30718585
Formula : C17H11KN2O6S2 Boiling Point : -
Linear Structure Formula :- InChI Key :PHUNRLYHXGMOLG-WQRRWHLMSA-M
M.W : 442.51 Pubchem ID :119057297
Synonyms :

Calculated chemistry of [ 1956356-56-1 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.12
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.2
TPSA : 176.79 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.31
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0171 mg/ml ; 0.0000387 mol/l
Class : Moderately soluble
Log S (Ali) : -6.45
Solubility : 0.000157 mg/ml ; 0.000000355 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.056 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 1956356-56-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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