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[ CAS No. 57644-54-9 ] {[proInfo.proName]}

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Chemical Structure| 57644-54-9
Chemical Structure| 57644-54-9
Structure of 57644-54-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57644-54-9 ]

CAS No. :57644-54-9 MDL No. :MFCD02101411
Formula : C12H10BiK3O14 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 704.47 Pubchem ID :-
Synonyms :
Bismuth tripotassium dicitrate;Bismuth subcitrate;De-Nol;Bismuth subcitrate potassium;Gastrodenol;Duosol
Chemical Name :Bismuth(III) tripotassium 2-hydroxypropane-1,2,3-tricarboxylate

Calculated chemistry of [ 57644-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 10
Num. H-bond acceptors : 14.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.29
TPSA : 281.24 ?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) : -13.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -3.73
Log Po/w (WLOGP) : -10.51
Log Po/w (MLOGP) : -2.77
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -3.72

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -1.2
Solubility : 44.7 mg/ml ; 0.0634 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 18.2 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.71
Solubility : 36300.0 mg/ml ; 51.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.01

Safety of [ 57644-54-9 ]

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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