Alternatived Products of [ 870-93-9 ]
Product Details of [ 870-93-9 ]
CAS No. : | 870-93-9 |
MDL No. : | MFCD00069587 |
Formula : |
C8H16N2O4S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZTVZLYBCZNMWCF-UHFFFAOYSA-N |
M.W : |
268.35
|
Pubchem ID : | 10010 |
Synonyms : |
|
Chemical Name : | rel-(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid) |
Calculated chemistry of [ 870-93-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.75 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
64.71 |
TPSA : |
177.24 ?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) : |
-11.88 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.91 |
Log Po/w (XLOGP3) : |
-5.56 |
Log Po/w (WLOGP) : |
-0.03 |
Log Po/w (MLOGP) : |
-5.14 |
Log Po/w (SILICOS-IT) : |
-0.62 |
Consensus Log Po/w : |
-2.09 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
2.59 |
Solubility : |
105000.0 mg/ml ; 392.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.5 |
Solubility : |
84200.0 mg/ml ; 314.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.15 |
Solubility : |
380.0 mg/ml ; 1.42 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.42 |