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

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Parvisoflavone B


Physiochemical Properties
Molecular Weight 352.342 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 23
Exact Molecular Weight 352.095 nRing 4
Solubility: LogS -3.509 nHRing 2
Solubility: LogP 4.298 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 48.8807
nHD 3 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.616
Synth 3.034
Natural Product Likeliness 2.462
NR-PPAR-gamma 0.982
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.002
HIA 0.017
CACO-2 -4.754
Distribution
MDCK 0.0000176
BBB 0.01
PPB 0.999601
VDSS 0.372
Metabolism
FU 0.0128628
CYP1A2-inh 0.892
CYP1A2-sub 0.26
CYP2c19-inh 0.673
CYP2c19-sub 0.055
CYP2c9-inh 0.852
CYP2c9-sub 0.911
CYP2d6-inh 0.882
CYP2d6-sub 0.41
CYP3a4-inh 0.64
CYP3a4-sub 0.114
Excretion
CL 3.131
T12 0.661
Toxicity
hERG 0.035
Ames 0.075
ROA 0.506
SkinSen 0.847
Carcinogencity 0.802
EI 0.7
Respiratory 0.342
NR-Aromatase 0.856
Antiviral Prediction
Antiviral Yes
Prediction 0.807526
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)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.