Alternatived Products of [ 13382-86-0 ]
Product Details of [ 13382-86-0 ]
CAS No. : | 13382-86-0 |
MDL No. : | MFCD28964039 |
Formula : |
C18H32O16
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FZWBNHMXJMCXLU-YRBKNLIBSA-N |
M.W : |
504.44
|
Pubchem ID : | 5461026 |
Synonyms : |
|
Calculated chemistry of [ 13382-86-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.94 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
16.0 |
Num. H-bond donors : |
11.0 |
Molar Refractivity : |
101.73 |
TPSA : |
276.52 ?2 |
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) : |
-14.47 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-0.8 |
Log Po/w (XLOGP3) : |
-7.17 |
Log Po/w (WLOGP) : |
-7.73 |
Log Po/w (MLOGP) : |
-6.71 |
Log Po/w (SILICOS-IT) : |
-5.23 |
Consensus Log Po/w : |
-5.53 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
2.28 |
Solubility : |
95100.0 mg/ml ; 189.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.08 |
Solubility : |
61000.0 mg/ml ; 121.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
5.84 |
Solubility : |
347000000.0 mg/ml ; 687000.0 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
6.28 |