INDIAN MEDICINAL PHYTOCHEMICAL DATABASE
Developed Under an Indian Council of Medical Research Funded Project
(Govt. Of India, Sanction No:BIC/12(31)/2013)
Energy | AlgoP | Mw | HBD | HBA | NRB | #Ring | #Aromatic Rings | PSA | |||||||||
199.3 | -2.126 | 175.182 | 5 | 5 | 0 | 2 | 0 | 0.573 |
Energy | Prediction | Applicability | Probablity | Enrichment | Score | ||||||
199.3 | Non-Mutagen | All properties and OPS components are within expected ranges. | 0.590518 | 1.05757 | -5.2921 |
Energy |
199.3 |
|
Solubility |
1.597 |
|
Solubility_Level |
5 |
|
Unknown_AlogP98 |
0 |
|
BBB_Level |
||
EXT_CYP2D6 |
4 |
|
Prediction |
-2.96916 |
|
Applicability |
||
Applicability_MD |
ALogP out of range. Value: -2.126. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51._x000D_
Molecular_FractionalPolarSurfaceArea out of range. Value: 0.573. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037._x000D_
OPS PC15 out of range. |
|
Applicability_Mdpvalue |
13.9858 |
|
Hepatotoxic |
2.73547E-5 |
|
Hepatotoxic Prediction |
-2.96375 |
|
Hepatotoxic_Applicability |
1 |
|
Hepatotoxic_Applicability MD |
All properties and OPS components are within expected ranges. | |
Hepatotoxic_Applicability MDpvalue |
6.67633 | |
Absorption_Level |
0.99902 | |
EXT_PPB |
3 | |
EXT_PPB Prediction |
-11.1518 | |
PPB_Applicability |
||
PPB_Applicability MD |
All properties and OPS components are within expected ranges._x000D_
Unknown FCFP_2 feature: 518307157: [*]C([*])[C@]1(O)C[*][*]N1 | |
PPB_Applicability Mdpvalue |
10.1458 | |
ADMET_AlogP98 |
0.866187 | |
ADMET_PSA_2D |
-2.126 | |
ADMET_BBB |
96.072 |
Energy |
Energy/LEHA |
199.3 |
16.6083 |