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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Narceine
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
137.682
-0.023
445.462
1
9
10
3
2
0.218

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
137.682
Non-Mutagen
All properties and OPS components are within expected ranges.
0.307316
0.550378
-11.6506

ADMET

Energy
137.682
Solubility
-3.89
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-5.87675
Applicability
Applicability_MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1549222613: [*]:[c](:[*])C(=O)O
Applicability_Mdpvalue
15.49
Hepatotoxic
5.66401E-7
Hepatotoxic Prediction
1.06407
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
12.6118
Absorption_Level
1.13619E-5
EXT_PPB
0
EXT_PPB Prediction
-3.19673
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
13.385
ADMET_AlogP98
0.00138137
ADMET_PSA_2D
3.012
ADMET_BBB
103.42

Ligand Efficency

Energy
Energy/LEHA
137.682
4.30256

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