Alternatived Products of [ 526-95-4 ]
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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