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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Helicid
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
76.9002
-0.583
284.262
4
7
4
2
1
0.427

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
76.9002
Non-Mutagen
All properties and OPS components are within expected ranges.
0.628087
1.12486
-4.22852

ADMET

Energy
76.9002
Solubility
-0.211
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-8.18606
Applicability
Applicability_MD
OPS PC12 out of range. Value: -3.2808. Training min, max, SD, explained variance: -3.0858, 3.4931, 1.373, 0.0246.
Applicability_Mdpvalue
13.564
Hepatotoxic
7.79984E-5
Hepatotoxic Prediction
-9.35186
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
10.0755
Absorption_Level
0.0762697
EXT_PPB
1
EXT_PPB Prediction
-14.6672
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.0229
ADMET_AlogP98
0.0899429
ADMET_PSA_2D
-0.583
ADMET_BBB
118.422

Ligand Efficency

Energy
Energy/LEHA
76.9002
3.84501

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