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[ CAS No. 66170-10-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66170-10-3
Chemical Structure| 66170-10-3
Structure of 66170-10-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66170-10-3 ]

CAS No. :66170-10-3 MDL No. :MFCD04038081
Formula : C6H6Na3O9P Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 322.05 Pubchem ID :-
Synonyms :
2-Phospho-L-ascorbic acid trisodium

Calculated chemistry of [ 66170-10-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.61
TPSA : 172.05 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) : -10.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : -52.32
Log Po/w (XLOGP3) : -2.95
Log Po/w (WLOGP) : -1.11
Log Po/w (MLOGP) : -3.44
Log Po/w (SILICOS-IT) : -2.12
Consensus Log Po/w : -12.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.29
Solubility : 622.0 mg/ml ; 1.93 mol/l
Class : Highly soluble
Log S (Ali) : -0.1
Solubility : 254.0 mg/ml ; 0.789 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.3
Solubility : 64300.0 mg/ml ; 200.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.18

Safety of [ 66170-10-3 ]

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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