Alternatived Products of [ 865836-87-9 ]
Product Details of [ 865836-87-9 ]
CAS No. : | 865836-87-9 |
MDL No. : | MFCD08273057 |
Formula : |
C18H14O7
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RRFZCJGLIHVKTK-UHFFFAOYSA-N |
M.W : |
342.30
|
Pubchem ID : | 56924544 |
Synonyms : |
|
Calculated chemistry of [ 865836-87-9 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
7.0 |
Molar Refractivity : |
94.15 |
TPSA : |
130.61 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.78 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.15 |
Log Po/w (XLOGP3) : |
2.27 |
Log Po/w (WLOGP) : |
3.32 |
Log Po/w (MLOGP) : |
0.49 |
Log Po/w (SILICOS-IT) : |
2.08 |
Consensus Log Po/w : |
1.86 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.93 |
Solubility : |
0.0407 mg/ml ; 0.000119 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.65 |
Solubility : |
0.00767 mg/ml ; 0.0000224 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.95 |
Solubility : |
0.0382 mg/ml ; 0.000112 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.38 |
Safety of [ 865836-87-9 ]