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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Neopine
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
91.9851
1.764
299.364
1
4
1
5
1
0.146

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
91.9851
Non-Mutagen
All properties and OPS components are within expected ranges.
0.124937
0.223753
-16.3655

ADMET

Energy
91.9851
Solubility
-3.54
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
2
Prediction
-2.9078
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
16.5152
Hepatotoxic
3.74574E-8
Hepatotoxic Prediction
-13.1248
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
10.9197
Absorption_Level
0.00797556
EXT_PPB
0
EXT_PPB Prediction
-6.74479
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.5914
ADMET_AlogP98
0.0205568
ADMET_PSA_2D
1.764
ADMET_BBB
42.028

Ligand Efficency

Energy
Energy/LEHA
91.9851
4.18114

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