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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Phorbol
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
60.8432
-2.38
283.241
5
8
2
3
1
0.587

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
62.5887
Non-Mutagen
All properties and OPS components are within expected ranges.
0.0614044
0.109971
-19.1739

ADMET

Energy
60.8432
Solubility
-0.361
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-4.86209
Applicability
Applicability_MD
ALogP out of range. Value: -2.38. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51._x000D_ Molecular_FractionalPolarSurfaceArea out of range. Value: 0.587. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037._x000D_ Unknown FCFP_2 feature:
Applicability_Mdpvalue
19.587
Hepatotoxic
1.04962E-11
Hepatotoxic Prediction
-0.36382
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
10.0316
Absorption_Level
0.0840598
EXT_PPB
3
EXT_PPB Prediction
-21.9517
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.713
ADMET_AlogP98
3.15887E-6
ADMET_PSA_2D
-2.38
ADMET_BBB
155.96

Ligand Efficency

Energy
Energy/LEHA
60.8432
3.04216

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