Alternatived Products of [ 16009-13-5 ]
Product Details of [ 16009-13-5 ]
CAS No. : | 16009-13-5 |
MDL No. : | MFCD00010726 |
Formula : |
C34H32ClFeN4O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BTIJJDXEELBZFS-UHFFFAOYSA-K |
M.W : |
651.94
|
Pubchem ID : | 455658 |
Synonyms : |
|
Chemical Name : | 1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrichloride |
Calculated chemistry of [ 16009-13-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
44 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.24 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
166.81 |
TPSA : |
106.9 ?2 |
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) : |
-4.47 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
8.18 |
Log Po/w (WLOGP) : |
-3.65 |
Log Po/w (MLOGP) : |
2.27 |
Log Po/w (SILICOS-IT) : |
2.62 |
Consensus Log Po/w : |
1.88 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-8.84 |
Solubility : |
0.000000934 mg/ml ; 0.0000000014 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-10.28 |
Solubility : |
0.0000000339 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-4.56 |
Solubility : |
0.018 mg/ml ; 0.0000276 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
5.58 |