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 | |||||||||
113.377 | 0.018 | 432.377 | 7 | 10 | 3 | 4 | 2 | 0.455 |
Energy | Prediction | Applicability | Probablity | Enrichment | Score | ||||||
113.377 | Non-Mutagen | All properties and OPS components are within expected ranges. | 0.225418 | 0.403706 | -13.5141 |
Energy |
113.377 |
|
Solubility |
-2.659 |
|
Solubility_Level |
3 |
|
Unknown_AlogP98 |
0 |
|
BBB_Level |
||
EXT_CYP2D6 |
4 |
|
Prediction |
-1.66601 |
|
Applicability |
||
Applicability_MD |
OPS PC12 out of range. Value: -3.5114. Training min, max, SD, explained variance: -3.0858, 3.4931, 1.373, 0.0246. |
|
Applicability_Mdpvalue |
13.5464 |
|
Hepatotoxic |
8.14513E-5 |
|
Hepatotoxic Prediction |
-1.06999 |
|
Hepatotoxic_Applicability |
1 |
|
Hepatotoxic_Applicability MD |
All properties and OPS components are within expected ranges._x000D_
Unknown FCFP_2 feature: -1678245750: [*]O\C(=C/[*])\[c](:[*]):[*] | |
Hepatotoxic_Applicability MDpvalue |
11.0453 | |
Absorption_Level |
0.00536016 | |
EXT_PPB |
3 | |
EXT_PPB Prediction |
-9.50528 | |
PPB_Applicability |
||
PPB_Applicability MD |
All properties and OPS components are within expected ranges. | |
PPB_Applicability Mdpvalue |
13.5268 | |
ADMET_AlogP98 |
0.000790214 | |
ADMET_PSA_2D |
0.019 | |
ADMET_BBB |
180.869 |
Energy |
Energy/LEHA |
113.377 |
3.65732 |