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 ROHITUKA 3


Physiochemical Properties
Molecular Weight 600.661 nRot 5
Heavy Atom Molecular Weight 560.341 nRig 35
Exact Molecular Weight 600.257 nRing 6
Solubility: LogS -4.584 nHRing 4
Solubility: LogP 3.027 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 83 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 88.9337
nHD 2 BPOL 52.2803
Medicinal Chemistry Properties
QED 0.291
Synth 5.85
Natural Product Likeliness 2.979
NR-PPAR-gamma 0.89
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.492
HIA 0.836
CACO-2 -5.325
Distribution
MDCK 0.0000545
BBB 0.589
PPB 0.683564
VDSS 0.821
Metabolism
FU 0.349455
CYP1A2-inh 0.003
CYP1A2-sub 0.09
CYP2c19-inh 0.021
CYP2c19-sub 0.355
CYP2c9-inh 0.034
CYP2c9-sub 0.014
CYP2d6-inh 0.003
CYP2d6-sub 0.07
CYP3a4-inh 0.608
CYP3a4-sub 0.589
Excretion
CL 12.797
T12 0.027
Toxicity
hERG 0.009
Ames 0.018
ROA 0.987
SkinSen 0.019
Carcinogencity 0.167
EI 0.016
Respiratory 0.964
NR-Aromatase 0.704
Antiviral Prediction
Antiviral Yes
Prediction 0.854145
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.