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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Hyosgerin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
129.464
2.891
428.389
1
9
6
4
2
0.267

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
129.464
Non-Mutagen
All properties and OPS components are within expected ranges.
0.205167
0.367438
-14.0179

ADMET

Energy
129.464
Solubility
-4.353
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-2.48017
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
17.5455
Hepatotoxic
2.39235E-9
Hepatotoxic Prediction
-9.90507
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
12.5455
Absorption_Level
1.53705E-5
EXT_PPB
0
EXT_PPB Prediction
-4.73984
PPB_Applicability
PPB_Applicability MD
OPS PC8 out of range. Value: 5.309. Training min, max, SD, explained variance: -5.7642, 5.2812, 1.92, 0.0304.
PPB_Applicability Mdpvalue
13.5341
ADMET_AlogP98
0.00076741
ADMET_PSA_2D
2.891
ADMET_BBB
108.997

Ligand Efficency

Energy
Energy/LEHA
129.464
4.17626

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