INDIAN MEDICINAL PHYTOCHEMICAL DATABASE
Developed Under an Indian Council of Medical Research Funded Project
(Govt. Of India, Sanction No:BIC/12(31)/2013)
Home About The Project People Submission Portal Contact Us
Calystegine B3
Download
MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
30.9168
-2.06
175.182
5
5
0
2
0
0.573

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
30.9168
Non-Mutagen
All properties and OPS components are within expected ranges.
0.656438
1.17563
-3.33891

ADMET

Energy
30.9168
Solubility
1.54
Solubility_Level
5
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-2.37306
Applicability
Applicability_MD
ALogP out of range. Value: -2.06. 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. V
Applicability_Mdpvalue
13.9742
Hepatotoxic
2.81595E-5
Hepatotoxic Prediction
-3.48848
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
7.97237
Absorption_Level
0.893297
EXT_PPB
1
EXT_PPB Prediction
-11.5792
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
12.6346
ADMET_AlogP98
0.0180887
ADMET_PSA_2D
-2.06
ADMET_BBB
96.072

Ligand Efficency

Energy
Energy/LEHA
30.9168
2.5764

Click On The Picture to move.