Alternatived Products of [ 6363-53-7 ]
Product Details of [ 6363-53-7 ]
CAS No. : | 6363-53-7 |
MDL No. : | MFCD00149343 |
Formula : |
C12H24O12
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HBDJFVFTHLOSDW-DNDLZOGFSA-N |
M.W : |
360.31
|
Pubchem ID : | 23615261 |
Synonyms : |
Maltose (hydrate);Malt Sugar;D-(+)-Maltose monohydrate;beta-Maltose monohydrate;D-(+)-Maltose;D-Maltose;Beta-Maltose;Maltobiose
|
Chemical Name : | (2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal hydrate |
Calculated chemistry of [ 6363-53-7 ]
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.92 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
12.0 |
Num. H-bond donors : |
9.0 |
Molar Refractivity : |
72.4 |
TPSA : |
206.6 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) : |
-12.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-0.53 |
Log Po/w (XLOGP3) : |
-5.5 |
Log Po/w (WLOGP) : |
-5.62 |
Log Po/w (MLOGP) : |
-5.67 |
Log Po/w (SILICOS-IT) : |
-3.29 |
Consensus Log Po/w : |
-4.12 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
1.92 |
Solubility : |
29900.0 mg/ml ; 83.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
1.82 |
Solubility : |
23700.0 mg/ml ; 65.7 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
4.08 |
Solubility : |
4370000.0 mg/ml ; 12100.0 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.28 |