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[ CAS No. 526-95-4 ] {[proInfo.proName]}

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Chemical Structure| 526-95-4
Chemical Structure| 526-95-4
Structure of 526-95-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 526-95-4 ]

CAS No. :526-95-4 MDL No. :MFCD00066366
Formula : C6H12O7 Boiling Point : No data available
Linear Structure Formula :HOCH2(CH(OH))4COOH InChI Key :-
M.W : 196.16 Pubchem ID :-
Synonyms :
Chemical Name :(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoic acid

Calculated chemistry of [ 526-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 6.0
Molar Refractivity : 38.54
TPSA : 138.45 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.06
Log Po/w (XLOGP3) : -3.37
Log Po/w (WLOGP) : -3.49
Log Po/w (MLOGP) : -2.9
Log Po/w (SILICOS-IT) : -2.26
Consensus Log Po/w : -2.42

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.4
Solubility : 4890.0 mg/ml ; 24.9 mol/l
Class : Highly soluble
Log S (Ali) : 1.04
Solubility : 2140.0 mg/ml ; 10.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 3.02
Solubility : 204000.0 mg/ml ; 1040.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 526-95-4 ]

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