Alternatived Products of [ 129497-78-5 ]
Product Details of [ 129497-78-5 ]
CAS No. : | 129497-78-5 |
MDL No. : | MFCD28098202 |
Formula : |
-
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
-
|
Pubchem ID : | - |
Synonyms : |
CL 318952;BPD-MA;DB00460, CL 318952, BPD-MA, BpdMA, Benzoporphyrin D, Benzoporphyrin derivative monoacid ring A, Verteporfin, Visudyne.
|
Calculated chemistry of [ 129497-78-5 ]
Physicochemical Properties
Num. heavy atoms : |
53 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.32 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
210.2 |
TPSA : |
172.5 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.75 |
Log Po/w (XLOGP3) : |
4.86 |
Log Po/w (WLOGP) : |
3.5 |
Log Po/w (MLOGP) : |
1.81 |
Log Po/w (SILICOS-IT) : |
8.44 |
Consensus Log Po/w : |
4.67 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
-6.71 |
Solubility : |
0.000141 mg/ml ; 0.000000197 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.22 |
Solubility : |
0.00000436 mg/ml ; 0.0000000061 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.85 |
Solubility : |
0.00000102 mg/ml ; 0.0000000014 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
8.76 |
Safety of [ 129497-78-5 ]