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[ CAS No. 129832-03-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 129832-03-7
Chemical Structure| 129832-03-7
Structure of 129832-03-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129832-03-7 ]

CAS No. :129832-03-7 MDL No. :MFCD00133773
Formula : C6H18K2O24P6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 738.23 Pubchem ID :-
Synonyms :
IP6 (PS);Phytic acid dipotassium salt
Chemical Name :rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate), dipotassium salt

Calculated chemistry of [ 129832-03-7 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 24.0
Num. H-bond donors : 12.0
Molar Refractivity : 101.27
TPSA : 459.42 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) : -18.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : -20.76
Log Po/w (XLOGP3) : -10.28
Log Po/w (WLOGP) : -3.13
Log Po/w (MLOGP) : -7.36
Log Po/w (SILICOS-IT) : -8.29
Consensus Log Po/w : -9.96

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 2.85
Solubility : 524000.0 mg/ml ; 710.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.47
Solubility : 21700.0 mg/ml ; 29.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 8.57
Solubility : 274000000000.0 mg/ml ; 371000000.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.0

Safety of [ 129832-03-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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