Alternatived Products of [ 61438-64-0 ]
Product Details of [ 61438-64-0 ]
CAS No. : | 61438-64-0 |
MDL No. : | MFCD03427328 |
Formula : |
C22H14Cl2I2N2NaO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
686.06
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 61438-64-0 ]
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.09 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
137.11 |
TPSA : |
73.12 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.36 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-5.64 |
Log Po/w (XLOGP3) : |
7.22 |
Log Po/w (WLOGP) : |
6.93 |
Log Po/w (MLOGP) : |
5.71 |
Log Po/w (SILICOS-IT) : |
7.56 |
Consensus Log Po/w : |
4.36 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-8.74 |
Solubility : |
0.00000124 mg/ml ; 0.0000000018 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.58 |
Solubility : |
0.00000181 mg/ml ; 0.0000000026 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.12 |
Solubility : |
0.0000000519 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.27 |