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 Meliacarpin


Physiochemical Properties
Molecular Weight 536.574 nRot 2
Heavy Atom Molecular Weight 500.286 nRig 34
Exact Molecular Weight 536.226 nRing 8
Solubility: LogS -3.425 nHRing 5
Solubility: LogP 0.486 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 4
No. of Carbon atom 27 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 77.9165
nHD 4 BPOL 47.3995
Medicinal Chemistry Properties
QED 0.26
Synth 7.44
Natural Product Likeliness 3.622
NR-PPAR-gamma 0.862
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.427
Pgp-sub 0.982
HIA 0.405
CACO-2 -5.394
Distribution
MDCK 0.0000591
BBB 0.313
PPB 0.197114
VDSS 0.676
Metabolism
FU 0.693052
CYP1A2-inh 0.001
CYP1A2-sub 0.985
CYP2c19-inh 0.004
CYP2c19-sub 0.773
CYP2c9-inh 0.002
CYP2c9-sub 0.014
CYP2d6-inh 0.001
CYP2d6-sub 0.145
CYP3a4-inh 0.185
CYP3a4-sub 0.351
Excretion
CL 1.939
T12 0.036
Toxicity
hERG 0.142
Ames 0.466
ROA 0.977
SkinSen 0.013
Carcinogencity 0.975
EI 0.007
Respiratory 0.973
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.829644
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.