Alternatived Products of [ 300-34-5 ]
Product Details of [ 300-34-5 ]
CAS No. : | 300-34-5 |
MDL No. : | MFCD00047831 |
Formula : |
C9H12N2O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | POGSZHUEECCEAP-ZETCQYMHSA-N |
M.W : |
196.20
|
Pubchem ID : | 160450 |
Synonyms : |
|
Calculated chemistry of [ 300-34-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
51.93 |
TPSA : |
109.57 ?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) : |
-9.68 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.59 |
Log Po/w (XLOGP3) : |
-3.07 |
Log Po/w (WLOGP) : |
-0.06 |
Log Po/w (MLOGP) : |
-2.26 |
Log Po/w (SILICOS-IT) : |
-0.3 |
Consensus Log Po/w : |
-1.02 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.76 |
Solubility : |
1130.0 mg/ml ; 5.73 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
1.33 |
Solubility : |
4230.0 mg/ml ; 21.6 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-0.94 |
Solubility : |
22.7 mg/ml ; 0.116 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.76 |
Categories