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 Ferruol A


Physiochemical Properties
Molecular Weight 386.488 nRot 7
Heavy Atom Molecular Weight 356.248 nRig 14
Exact Molecular Weight 386.209 nRing 2
Solubility: LogS -4.255 nHRing 1
Solubility: LogP 6.007 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 62.4238
nHD 2 BPOL 33.5682
Medicinal Chemistry Properties
QED 0.375
Synth 3.822
Natural Product Likeliness 1.883
NR-PPAR-gamma 0.909
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.434
Pgp-sub 0.081
HIA 0.055
CACO-2 -4.745
Distribution
MDCK 0.000015
BBB 0.013
PPB 0.975363
VDSS 1.173
Metabolism
FU 0.0457027
CYP1A2-inh 0.688
CYP1A2-sub 0.896
CYP2c19-inh 0.748
CYP2c19-sub 0.21
CYP2c9-inh 0.887
CYP2c9-sub 0.836
CYP2d6-inh 0.446
CYP2d6-sub 0.195
CYP3a4-inh 0.236
CYP3a4-sub 0.229
Excretion
CL 9.455
T12 0.118
Toxicity
hERG 0.006
Ames 0.053
ROA 0.679
SkinSen 0.493
Carcinogencity 0.2
EI 0.151
Respiratory 0.742
NR-Aromatase 0.79
Antiviral Prediction
Antiviral Yes
Prediction 0.664954
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.