Alternatived Products of [ 443-79-8 ]
Product Details of [ 443-79-8 ]
CAS No. : | 443-79-8 |
MDL No. : | MFCD00004268 |
Formula : |
C6H13NO2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
131.17
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | DL-Isoleucine |
Calculated chemistry of [ 443-79-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
9 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
35.44 |
TPSA : |
63.32 ?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) : |
-8.32 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.29 |
Log Po/w (XLOGP3) : |
-1.72 |
Log Po/w (WLOGP) : |
0.44 |
Log Po/w (MLOGP) : |
-1.82 |
Log Po/w (SILICOS-IT) : |
-0.15 |
Consensus Log Po/w : |
-0.39 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.63 |
Solubility : |
557.0 mg/ml ; 4.25 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.9 |
Solubility : |
1050.0 mg/ml ; 8.02 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-0.14 |
Solubility : |
96.1 mg/ml ; 0.733 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.65 |