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 Mauritine J


Physiochemical Properties
Molecular Weight 656.828 nRot 10
Heavy Atom Molecular Weight 608.444 nRig 35
Exact Molecular Weight 656.369 nRing 6
Solubility: LogS -4.32 nHRing 4
Solubility: LogP 4.284 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 1
No. of Nitrogen atom 6 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 6 APOL 104.406
nHD 5 BPOL 57.9219
Medicinal Chemistry Properties
QED 0.263
Synth 5.799
Natural Product Likeliness 0.754
NR-PPAR-gamma 0.309
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.084
HIA 0.067
CACO-2 -5.548
Distribution
MDCK 0.00000661
BBB 0.085
PPB 0.931174
VDSS 0.801
Metabolism
FU 0.0204775
CYP1A2-inh 0.025
CYP1A2-sub 0.094
CYP2c19-inh 0.753
CYP2c19-sub 0.636
CYP2c9-inh 0.93
CYP2c9-sub 0.955
CYP2d6-inh 0.34
CYP2d6-sub 0.822
CYP3a4-inh 0.975
CYP3a4-sub 0.512
Excretion
CL 4.401
T12 0.652
Toxicity
hERG 0.803
Ames 0.069
ROA 0.725
SkinSen 0.044
Carcinogencity 0.047
EI 0.003
Respiratory 0.153
NR-Aromatase 0.915
Antiviral Prediction
Antiviral Yes
Prediction 0.974242
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.