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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2-C-Methyl-D-erythritol
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
25.244
2.54
152.233
0
1
1
1
0
0.093

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
25.244
Non-Mutagen
All properties and OPS components are within expected ranges.
0.342906
0.614117
-10.8894

ADMET

Energy
25.244
Solubility
-3.124
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.357
EXT_CYP2D6
1
Prediction
-3.22725
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
9.03293
Hepatotoxic
0.378843
Hepatotoxic Prediction
-8.21772
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.85133
Absorption_Level
0.122597
EXT_PPB
0
EXT_PPB Prediction
-2.43554
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.78811
ADMET_AlogP98
0.998777
ADMET_PSA_2D
2.54
ADMET_BBB
17.3

Ligand Efficency

Energy
Energy/LEHA
25.244
2.29491

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