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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Seselin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
50.6359
2.687
228.243
0
3
0
3
1
0.156

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
50.6359
Non-Mutagen
All properties and OPS components are within expected ranges.
0.567739
1.01678
-5.8885

ADMET

Energy
50.6359
Solubility
-4.176
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
1
Prediction
-3.67166
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.8576
Hepatotoxic
0.00399816
Hepatotoxic Prediction
-3.28781
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
10.3921
Absorption_Level
0.0356423
EXT_PPB
0
EXT_PPB Prediction
-0.290204
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.3971
ADMET_AlogP98
0.0355654
ADMET_PSA_2D
2.687
ADMET_BBB
35.16

Ligand Efficency

Energy
Energy/LEHA
50.6359
2.97858

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