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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Vanillic acid
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
47.684
1.201
168.147
2
4
2
1
1
0.382

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
47.684
Non-Mutagen
All properties and OPS components are within expected ranges.
0.473933
0.848778
-8.09727

ADMET

Energy
47.684
Solubility
-1.164
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
-0.857
EXT_CYP2D6
3
Prediction
-6.07774
Applicability
Applicability_MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1549222613: [*]:[c](:[*])C(=O)O
Applicability_Mdpvalue
12.1249
Hepatotoxic
0.00224701
Hepatotoxic Prediction
-5.2686
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.96879
Absorption_Level
0.0962484
EXT_PPB
0
EXT_PPB Prediction
-4.19461
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
10.8052
ADMET_AlogP98
0.588241
ADMET_PSA_2D
1.201
ADMET_BBB
67.861

Ligand Efficency

Energy
Energy/LEHA
47.684
3.97367

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