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
22.519
2.735
154.249
1
1
4
0
0
0.094

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
22.519
Non-Mutagen
All properties and OPS components are within expected ranges.
0.227829
0.408024
-13.4556

ADMET

Energy
22.519
Solubility
-2.194
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.362
EXT_CYP2D6
1
Prediction
-0.832727
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
9.55423
Hepatotoxic
0.213155
Hepatotoxic Prediction
-11.3603
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
8.06052
Absorption_Level
0.869608
EXT_PPB
0
EXT_PPB Prediction
-1.51092
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
11.1866
ADMET_AlogP98
0.391114
ADMET_PSA_2D
2.735
ADMET_BBB
20.815

Ligand Efficency

Energy
Energy/LEHA
22.519
2.04718

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