OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of PERSICARIN


Physiochemical Properties
Molecular Weight 396.329 nRot 4
Heavy Atom Molecular Weight 384.233 nRig 20
Exact Molecular Weight 396.015 nRing 3
Solubility: LogS -2.784 nHRing 1
Solubility: LogP 0.81 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 45.6415
nHD 4 BPOL 24.7705
Medicinal Chemistry Properties
QED 0.478
Synth 2.68
Natural Product Likeliness 1.497
NR-PPAR-gamma 0.634
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.062
Pgp-sub 0.002
HIA 0.547
CACO-2 -5.194
Distribution
MDCK 0.0000118
BBB 0.002
PPB 0.97044
VDSS 0.357
Metabolism
FU 0.0212421
CYP1A2-inh 0.804
CYP1A2-sub 0.866
CYP2c19-inh 0.042
CYP2c19-sub 0.049
CYP2c9-inh 0.532
CYP2c9-sub 0.85
CYP2d6-inh 0.312
CYP2d6-sub 0.202
CYP3a4-inh 0.093
CYP3a4-sub 0.046
Excretion
CL 2.704
T12 0.805
Toxicity
hERG 0.033
Ames 0.084
ROA 0.091
SkinSen 0.137
Carcinogencity 0.183
EI 0.912
Respiratory 0.503
NR-Aromatase 0.163
Antiviral Prediction
Antiviral Yes
Prediction 0.759131
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

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