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 Virgaureasaponin 3


Physiochemical Properties
Molecular Weight 1545.67 nRot 17
Heavy Atom Molecular Weight 1428.74 nRig 69
Exact Molecular Weight 1544.72 nRing 12
Solubility: LogS -2.232 nHRing 7
Solubility: LogP 0.565 No. of Aliphatic Rings 12
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 223 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 107 No. of Aromatic Carbocycles 0
nHetero 36 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 116 No. of Saturated Hetero Cycles 7
No. of Carbon atom 71 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 36 No. of Arom Bond 0
nHA 36 APOL 224.79
nHD 21 BPOL 141.544
Medicinal Chemistry Properties
QED 0.037
Synth 6.784
Natural Product Likeliness 1.755
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.427
Distribution
MDCK 0.00148569
BBB 0.277
PPB 0.50128
VDSS -0.434
Metabolism
FU 0.243847
CYP1A2-inh 0
CYP1A2-sub 0.033
CYP2c19-inh 0
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.022
CYP3a4-inh 0.03
CYP3a4-sub 0
Excretion
CL -1.372
T12 0.772
Toxicity
hERG 0.133
Ames 0.042
ROA 0.087
SkinSen 0.202
Carcinogencity 0.007
EI 0.005
Respiratory 0.569
NR-Aromatase 0.629
Antiviral Prediction
Antiviral Yes
Prediction 0.832208
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.