Alternatived Products of [ 1001-19-0 ]
Product Details of [ 1001-19-0 ]
CAS No. : | 1001-19-0 |
MDL No. : | MFCD11111544 |
Formula : |
C9H18ClNO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WSEQLMQNPBNMSL-OGFXRTJISA-N |
M.W : |
239.70
|
Pubchem ID : | 57487851 |
Synonyms : |
|
Chemical Name : | H-D-Glu(OEt)-OEt.HCl |
Calculated chemistry of [ 1001-19-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.78 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
57.62 |
TPSA : |
78.62 ?2 |
Pharmacokinetics
GI absorption : |
High |
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) : |
-7.08 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
0.96 |
Log Po/w (WLOGP) : |
1.02 |
Log Po/w (MLOGP) : |
0.72 |
Log Po/w (SILICOS-IT) : |
0.65 |
Consensus Log Po/w : |
0.67 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.4 |
Solubility : |
9.48 mg/ml ; 0.0395 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.2 |
Solubility : |
1.52 mg/ml ; 0.00633 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.35 |
Solubility : |
10.8 mg/ml ; 0.0449 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.55 |
Categories