Alternatived Products of [ 1191064-81-9 ]
Product Details of [ 1191064-81-9 ]
CAS No. : | 1191064-81-9 |
MDL No. : | MFCD28385470 |
Formula : |
C36H53NO13
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NEESTRVILHNOJT-UHFFFAOYSA-N |
M.W : | 707.80 g/mol |
Pubchem ID : | 91757822 |
Synonyms : |
|
Calculated chemistry of [ 1191064-81-9 ]
Physicochemical Properties
Num. heavy atoms : |
50 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.61 |
Num. rotatable bonds : |
34 |
Num. H-bond acceptors : |
13.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
181.46 |
TPSA : |
158.7 Ų |
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 : |
Yes |
Log Kp (skin permeation) : |
-9.74 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
7.1 |
Log Po/w (XLOGP3) : |
1.23 |
Log Po/w (WLOGP) : |
3.15 |
Log Po/w (MLOGP) : |
-1.0 |
Log Po/w (SILICOS-IT) : |
6.22 |
Consensus Log Po/w : |
3.34 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
-2.94 |
Solubility : |
0.819 mg/ml ; 0.00116 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.16 |
Solubility : |
0.0489 mg/ml ; 0.0000691 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-9.78 |
Solubility : |
0.000000117 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.65 |
Safety of [ 1191064-81-9 ]