Alternatived Products of [ 13957-31-8 ]
Product Details of [ 13957-31-8 ]
CAS No. : | 13957-31-8 |
MDL No. : | MFCD00006538 |
Formula : |
C9H12N2O5S
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | ZLOIGESWDJYCTF-XVFCMESISA-N |
M.W : |
260.27
|
Pubchem ID : | 3032615 |
Synonyms : |
|
Chemical Name : | 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one |
Calculated chemistry of [ 13957-31-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.56 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
58.83 |
TPSA : |
139.8 ?2 |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-8.87 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.82 |
Log Po/w (XLOGP3) : |
-1.38 |
Log Po/w (WLOGP) : |
-1.81 |
Log Po/w (MLOGP) : |
-2.26 |
Log Po/w (SILICOS-IT) : |
0.07 |
Consensus Log Po/w : |
-0.91 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.71 |
Solubility : |
50.3 mg/ml ; 0.193 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.05 |
Solubility : |
22.9 mg/ml ; 0.0881 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
0.54 |
Solubility : |
911.0 mg/ml ; 3.5 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.84 |