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 Withanolide S


Physiochemical Properties
Molecular Weight 504.62 nRot 2
Heavy Atom Molecular Weight 464.3 nRig 28
Exact Molecular Weight 504.272 nRing 5
Solubility: LogS -3.888 nHRing 1
Solubility: LogP 1.714 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 79.8477
nHD 5 BPOL 43.6003
Medicinal Chemistry Properties
QED 0.282
Synth 5.633
Natural Product Likeliness 3.108
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.057
Pgp-sub 0.987
HIA 0.037
CACO-2 -5.312
Distribution
MDCK 0.00000776
BBB 0.899
PPB 0.321643
VDSS 0.45
Metabolism
FU 0.283546
CYP1A2-inh 0.01
CYP1A2-sub 0.831
CYP2c19-inh 0.036
CYP2c19-sub 0.595
CYP2c9-inh 0.052
CYP2c9-sub 0.075
CYP2d6-inh 0.005
CYP2d6-sub 0.044
CYP3a4-inh 0.618
CYP3a4-sub 0.819
Excretion
CL 2.193
T12 0.71
Toxicity
hERG 0.054
Ames 0.057
ROA 0.919
SkinSen 0.235
Carcinogencity 0.98
EI 0.026
Respiratory 0.953
NR-Aromatase 0.97
Antiviral Prediction
Antiviral Yes
Prediction 0.70753
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.