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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Geijeron
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
33.3577
2.601
178.271
0
1
2
1
0
0.076

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
33.3577
Non-Mutagen
OPS PC34 out of range. Value: 4.7361. Training min, max, SD,
0.290646
0.520524
-12.0141

ADMET

Energy
33.3577
Solubility
-3.315
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.376
EXT_CYP2D6
1
Prediction
-1.87789
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.3154
Hepatotoxic
0.0121141
Hepatotoxic Prediction
-7.16663
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.76215
Absorption_Level
0.145878
EXT_PPB
0
EXT_PPB Prediction
-2.0677
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.134
ADMET_AlogP98
0.994247
ADMET_PSA_2D
2.601
ADMET_BBB
17.3

Ligand Efficency

Energy
Energy/LEHA
33.3577
2.56598

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