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[ CAS No. 14306-25-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14306-25-3
Chemical Structure| 14306-25-3
Structure of 14306-25-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14306-25-3 ]

CAS No. :14306-25-3 MDL No. :MFCD00082310
Formula : C6H6Na12O24P6 Boiling Point : -
Linear Structure Formula :- InChI Key :KETSPIPODMGOEJ-UHFFFAOYSA-B
M.W : 923.82 Pubchem ID :66391
Synonyms :
Inositol hexaphosphate sodium salt;myo-Inositol, hexakis(dihydrogen phosphate) sodium salt
Chemical Name :Sodium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

Calculated chemistry of [ 14306-25-3 ]

Physicochemical Properties

Num. heavy atoms : 48
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 24.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.89
TPSA : 493.38 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) : -19.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : -328.8
Log Po/w (XLOGP3) : -10.28
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : -7.36
Log Po/w (SILICOS-IT) : -8.29
Consensus Log Po/w : -70.52

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.7
Solubility : 46400.0 mg/ml ; 50.2 mol/l
Class : Highly soluble
Log S (Ali) : 0.76
Solubility : 5260.0 mg/ml ; 5.69 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 8.57
Solubility : 342000000000.0 mg/ml ; 371000000.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.86

Safety of [ 14306-25-3 ]

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