INDIAN MEDICINAL PHYTOCHEMICAL DATABASE
Developed Under an Indian Council of Medical Research Funded Project
(Govt. Of India, Sanction No:BIC/12(31)/2013)
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
113.377
0.018
432.377
7
10
3
4
2
0.455

Toxicity

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

ADMET

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

Ligand Efficency

Energy
Energy/LEHA
113.377
3.65732

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