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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Caffeic acid
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
38.3609
1.443
180.157
3
4
2
1
1
0.429

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
38.3609
Non-Mutagen
All properties and OPS components are within expected ranges.
0.168516
0.301798
-15.0033

ADMET

Energy
38.3609
Solubility
-1.057
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
-0.97
EXT_CYP2D6
3
Prediction
-7.13006
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
9.63029
Hepatotoxic
0.193721
Hepatotoxic Prediction
-7.19188
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
8.29659
Absorption_Level
0.790305
EXT_PPB
0
EXT_PPB Prediction
-4.79602
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
11.0873
ADMET_AlogP98
0.441486
ADMET_PSA_2D
1.443
ADMET_BBB
79.747

Ligand Efficency

Energy
Energy/LEHA
38.3609
2.95084

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