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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Cannabisin A
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
164.563
5.03
594.611
8
8
9
5
5
0.313

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
164.563
Non-Mutagen
All properties and OPS components are within expected ranges.
0.479618
0.858959
-7.97139

ADMET

Energy
164.563
Solubility
-5.458
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-2.59864
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
18.5233
Hepatotoxic
1.76044E-10
Hepatotoxic Prediction
-1.87413
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
14.0526
Absorption_Level
7.39502E-9
EXT_PPB
3
EXT_PPB Prediction
-0.314105
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.7505
ADMET_AlogP98
2.59148E-6
ADMET_PSA_2D
5.03
ADMET_BBB
185.115

Ligand Efficency

Energy
Energy/LEHA
164.563
3.74007

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