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 6-deacetylnimbin


Physiochemical Properties
Molecular Weight 498.572 nRot 4
Heavy Atom Molecular Weight 464.3 nRig 27
Exact Molecular Weight 498.225 nRing 5
Solubility: LogS -4.692 nHRing 2
Solubility: LogP 1.806 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 75.847
nHD 1 BPOL 43.657
Medicinal Chemistry Properties
QED 0.497
Synth 5.287
Natural Product Likeliness 2.89
NR-PPAR-gamma 0.156
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.991
HIA 0.065
CACO-2 -5.255
Distribution
MDCK 0.0000549
BBB 0.543
PPB 0.893841
VDSS 2.025
Metabolism
FU 0.0855173
CYP1A2-inh 0.027
CYP1A2-sub 0.389
CYP2c19-inh 0.168
CYP2c19-sub 0.557
CYP2c9-inh 0.753
CYP2c9-sub 0.016
CYP2d6-inh 0.013
CYP2d6-sub 0.054
CYP3a4-inh 0.926
CYP3a4-sub 0.71
Excretion
CL 7.739
T12 0.781
Toxicity
hERG 0.52
Ames 0.017
ROA 0.949
SkinSen 0.167
Carcinogencity 0.245
EI 0.025
Respiratory 0.958
NR-Aromatase 0.9
Antiviral Prediction
Antiviral Yes
Prediction 0.826798
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.