Alternatived Products of [ 1028206-58-7 ]
Product Details of [ 1028206-58-7 ]
CAS No. : | 1028206-58-7 |
MDL No. : | MFCD15144765 |
Formula : |
C34H45ClNO2PPd
|
Boiling Point : |
- |
Linear Structure Formula : | ((C6H11)2PC6H4C6H3(OCH3)2)PdCl(C6H4CH2CH2NH2) |
InChI Key : | PKUBBTRMQUGGJP-UHFFFAOYSA-M |
M.W : |
672.57
|
Pubchem ID : | 71311105 |
Synonyms : |
|
Calculated chemistry of [ 1028206-58-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.47 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
176.93 |
TPSA : |
58.07 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-3.96 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
9.07 |
Log Po/w (WLOGP) : |
5.03 |
Log Po/w (MLOGP) : |
5.89 |
Log Po/w (SILICOS-IT) : |
6.61 |
Consensus Log Po/w : |
5.32 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-9.48 |
Solubility : |
0.000000221 mg/ml ; 0.0000000003 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-10.18 |
Solubility : |
0.0000000442 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-11.87 |
Solubility : |
0.0000000009 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
6.42 |
Safety of [ 1028206-58-7 ]