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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Retrofractamide A
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
72.7537
4.371
327.417
1
3
8
2
1
0.132

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
72.7537
Non-Mutagen
All properties and OPS components are within expected ranges.
0.217206
0.388999
-13.7155

ADMET

Energy
72.7537
Solubility
-4.484
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
0.438
EXT_CYP2D6
1
Prediction
-6.22546
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
14.1919
Hepatotoxic
1.62672E-5
Hepatotoxic Prediction
-5.44399
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.8414
Absorption_Level
0.000306102
EXT_PPB
0
EXT_PPB Prediction
5.56354
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
13.0068
ADMET_AlogP98
0.00548113
ADMET_PSA_2D
4.372
ADMET_BBB
47.971

Ligand Efficency

Energy
Energy/LEHA
72.7537
3.0314

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