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 Mongolicain A


Physiochemical Properties
Molecular Weight 1176.86 nRot 1
Heavy Atom Molecular Weight 1140.57 nRig 80
Exact Molecular Weight 1176.13 nRing 14
Solubility: LogS -3.974 nHRing 7
Solubility: LogP 2.317 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 121 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 85 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 55 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 30 No. of Arom Bond 36
nHA 30 APOL 139.915
nHD 17 BPOL 53.4755
Medicinal Chemistry Properties
QED 0.048
Synth 7.831
Natural Product Likeliness 1.451
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.749
Pgp-sub 0
HIA 1
CACO-2 -7.269
Distribution
MDCK 0.000003
BBB 0
PPB 0.894247
VDSS 0.272
Metabolism
FU 0.534067
CYP1A2-inh 0.001
CYP1A2-sub 0.008
CYP2c19-inh 0.003
CYP2c19-sub 0.02
CYP2c9-inh 0.179
CYP2c9-sub 0.024
CYP2d6-inh 0
CYP2d6-sub 0.058
CYP3a4-inh 0.006
CYP3a4-sub 0.028
Excretion
CL 8.702
T12 0.27
Toxicity
hERG 0.001
Ames 0.071
ROA 0.048
SkinSen 0.924
Carcinogencity 0.003
EI 0.908
Respiratory 0
NR-Aromatase 0.118
Antiviral Prediction
Antiviral Yes
Prediction 0.745819
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.