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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Calystegine B1
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
199.3
-2.126
175.182
5
5
0
2
0
0.573

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
199.3
Non-Mutagen
All properties and OPS components are within expected ranges.
0.590518
1.05757
-5.2921

ADMET

Energy
199.3
Solubility
1.597
Solubility_Level
5
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-2.96916
Applicability
Applicability_MD
ALogP out of range. Value: -2.126. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51._x000D_ Molecular_FractionalPolarSurfaceArea out of range. Value: 0.573. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037._x000D_ OPS PC15 out of range.
Applicability_Mdpvalue
13.9858
Hepatotoxic
2.73547E-5
Hepatotoxic Prediction
-2.96375
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
6.67633
Absorption_Level
0.99902
EXT_PPB
3
EXT_PPB Prediction
-11.1518
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: 518307157: [*]C([*])[C@]1(O)C[*][*]N1
PPB_Applicability Mdpvalue
10.1458
ADMET_AlogP98
0.866187
ADMET_PSA_2D
-2.126
ADMET_BBB
96.072

Ligand Efficency

Energy
Energy/LEHA
199.3
16.6083

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