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 Mesuaferrone A


Physiochemical Properties
Molecular Weight 542.496 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 542.121 nRing 6
Solubility: LogS -6.337 nHRing 2
Solubility: LogP 5.188 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 72.7894
nHD 6 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.207
Synth 3.785
Natural Product Likeliness 0.903
NR-PPAR-gamma 0.651
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.019
Pgp-sub 0
HIA 0.148
CACO-2 -5.725
Distribution
MDCK 0.00000511
BBB 0.002
PPB 0.995612
VDSS 0.335
Metabolism
FU 0.0191919
CYP1A2-inh 0.276
CYP1A2-sub 0.088
CYP2c19-inh 0.871
CYP2c19-sub 0.046
CYP2c9-inh 0.918
CYP2c9-sub 0.956
CYP2d6-inh 0.1
CYP2d6-sub 0.269
CYP3a4-inh 0.39
CYP3a4-sub 0.101
Excretion
CL 9.192
T12 0.119
Toxicity
hERG 0.089
Ames 0.486
ROA 0.953
SkinSen 0.943
Carcinogencity 0.147
EI 0.904
Respiratory 0.049
NR-Aromatase 0.431
Antiviral Prediction
Antiviral Yes
Prediction 0.703997
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.