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[ CAS No. 73630-08-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73630-08-7
Chemical Structure| 73630-08-7
Structure of 73630-08-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73630-08-7 ]

CAS No. :73630-08-7 MDL No. :MFCD00070080
Formula : C22H20K4N2O10 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 628.79 Pubchem ID :-
Synonyms :
BAPTA tetrapotassium salt

Calculated chemistry of [ 73630-08-7 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.27
Num. rotatable bonds : 15
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.71
TPSA : 185.46 Ų

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) : -8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : -56.82
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : -4.24
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : -11.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0277 mg/ml ; 0.0000441 mol/l
Class : Moderately soluble
Log S (Ali) : -5.71
Solubility : 0.00123 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.909 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.2

Safety of [ 73630-08-7 ]

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:
Same Skeleton Products
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