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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Octadecanoic acid
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
25.2342
5.48
228.371
1
2
12
0
0
0.13

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
25.0106
Non-Mutagen
All properties and OPS components are within expected ranges.
2.86369E-6
5.12864E-6
-43.4879

ADMET

Energy
25.2342
Solubility
-4.037
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
0.937
EXT_CYP2D6
0
Prediction
-1.84935
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.0911
Hepatotoxic
0.0186637
Hepatotoxic Prediction
-23.3587
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
5.84326
Absorption_Level
0.999994
EXT_PPB
0
EXT_PPB Prediction
2.52518
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.9891
ADMET_AlogP98
0.996895
ADMET_PSA_2D
5.48
ADMET_BBB
38.116

Ligand Efficency

Energy
Energy/LEHA
25.2342
1.57714

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