Alternatived Products of [ 12131-44-1 ]
Product Details of [ 12131-44-1 ]
CAS No. : | 12131-44-1 |
MDL No. : | MFCD16621470 |
Formula : |
C18H18Cl2Pd2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | PHDNDSSMEIRHSI-UHFFFAOYSA-L |
M.W : |
518.08
|
Pubchem ID : | 73554256 |
Synonyms : |
|
Calculated chemistry of [ 12131-44-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
88.97 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.53 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
5.48 |
Log Po/w (WLOGP) : |
-1.88 |
Log Po/w (MLOGP) : |
5.31 |
Log Po/w (SILICOS-IT) : |
3.82 |
Consensus Log Po/w : |
2.55 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-6.74 |
Solubility : |
0.0000935 mg/ml ; 0.000000183 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-5.24 |
Solubility : |
0.00296 mg/ml ; 0.00000578 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.39 |
Solubility : |
0.0000207 mg/ml ; 0.0000000404 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.81 |