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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(Z,Z,Z)-Octadeca-9,12,15-trienoic acid
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
111.127
-0.52
364.433
5
6
1
4
0
0.319

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
186.317
Non-Mutagen
OPS PC34 out of range. Value: -5.1491. Training min, max, SD,
0
0
-77.9321

ADMET

Energy
111.127
Solubility
-0.811
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-7.16367
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
12.1223
Hepatotoxic
0.00226005
Hepatotoxic Prediction
-3.77942
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.2102
Absorption_Level
0.00310891
EXT_PPB
1
EXT_PPB Prediction
-4.8086
PPB_Applicability
PPB_Applicability MD
OPS PC25 out of range. Value: -3.1104. Training min, max, SD, explained variance: -2.9886, 4.7328, 1.181, 0.0115.
PPB_Applicability Mdpvalue
11.8635
ADMET_AlogP98
0.126897
ADMET_PSA_2D
-0.52
ADMET_BBB
121.378

Ligand Efficency

Energy
Energy/LEHA
111.127
4.27412

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