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

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Chemoinformaics analysis of PSEUDOHYPERICIN


Physiochemical Properties
Molecular Weight 520.449 nRot 1
Heavy Atom Molecular Weight 504.321 nRig 37
Exact Molecular Weight 520.079 nRing 8
Solubility: LogS -8.149 nHRing 0
Solubility: LogP 6.548 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 8
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 9 No. of Arom Bond 35
nHA 9 APOL 67.9867
nHD 7 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.123
Synth 3.521
Natural Product Likeliness 1.034
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0
HIA 1
CACO-2 -5.602
Distribution
MDCK 0.00000352
BBB 0.001
PPB 0.730335
VDSS 0.555
Metabolism
FU 0.344988
CYP1A2-inh 0.692
CYP1A2-sub 0.157
CYP2c19-inh 0.023
CYP2c19-sub 0.04
CYP2c9-inh 0.584
CYP2c9-sub 0.426
CYP2d6-inh 0.001
CYP2d6-sub 0.151
CYP3a4-inh 0.004
CYP3a4-sub 0.004
Excretion
CL 0.652
T12 0.498
Toxicity
hERG 0
Ames 0.09
ROA 0.006
SkinSen 0.944
Carcinogencity 0.067
EI 0.906
Respiratory 0.029
NR-Aromatase 0.409
Antiviral Prediction
Antiviral Yes
Prediction 0.688701
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)
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