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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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
126.301
1.929
285.338
0
4
4
4
1
0.151

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
126.301
Non-Mutagen
All properties and OPS components are within expected ranges.
0.124528
0.22302
-16.3797

ADMET

Energy
126.301
Solubility
-3.431
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
-0.167
EXT_CYP2D6
2
Prediction
-0.574594
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
12.095
Hepatotoxic
0.00239888
Hepatotoxic Prediction
-8.30208
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.3499
Absorption_Level
0.00192035
EXT_PPB
0
EXT_PPB Prediction
-6.9166
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.5636
ADMET_AlogP98
0.022296
ADMET_PSA_2D
1.929
ADMET_BBB
38.513

Ligand Efficency

Energy
Energy/LEHA
126.301
6.01433

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