Alternatived Products of [ 499995-73-2 ]
Product Details of [ 499995-73-2 ]
CAS No. : | 499995-73-2 |
MDL No. : | MFCD03427894 |
Formula : |
C14H18N2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JLVLDNCAYKCLCI-NSHDSACASA-N |
M.W : |
310.30
|
Pubchem ID : | 7022299 |
Synonyms : |
|
Calculated chemistry of [ 499995-73-2 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.43 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
80.16 |
TPSA : |
121.45 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.93 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.86 |
Log Po/w (XLOGP3) : |
1.78 |
Log Po/w (WLOGP) : |
2.31 |
Log Po/w (MLOGP) : |
1.04 |
Log Po/w (SILICOS-IT) : |
-0.44 |
Consensus Log Po/w : |
1.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-2.56 |
Solubility : |
0.856 mg/ml ; 0.00276 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.95 |
Solubility : |
0.0349 mg/ml ; 0.000113 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.54 |
Solubility : |
0.895 mg/ml ; 0.00288 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.82 |
Safety of [ 499995-73-2 ]