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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(E)-Caryophyllene
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
50.9239
4.753
204.351
0
0
0
2
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
50.9239
Non-Mutagen
All properties and OPS components are within expected ranges.
2.11325E-5
3.78467E-5
-39.6023

ADMET

Energy
50.9239
Solubility
-5.688
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
1.315
EXT_CYP2D6
0
Prediction
-0.371397
Applicability
Applicability_MD
Molecular_FractionalPolarSurfaceArea out of range. Value: 0. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037.
Applicability_Mdpvalue
10.9277
Hepatotoxic
0.0252962
Hepatotoxic Prediction
-8.50814
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
8.88704
Absorption_Level
0.514434
EXT_PPB
1
EXT_PPB Prediction
2.73495
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.26945
ADMET_AlogP98
0.999929
ADMET_PSA_2D
4.753
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
50.9239
3.39493

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