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 Jangomolide


Physiochemical Properties
Molecular Weight 468.502 nRot 1
Heavy Atom Molecular Weight 440.278 nRig 35
Exact Molecular Weight 468.178 nRing 7
Solubility: LogS -4.572 nHRing 5
Solubility: LogP 2.767 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 62 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 68.5062
nHD 0 BPOL 39.3738
Medicinal Chemistry Properties
QED 0.457
Synth 6.216
Natural Product Likeliness 3.177
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.008
CACO-2 -5.226
Distribution
MDCK 0.0000198
BBB 0.993
PPB 0.841721
VDSS 2.098
Metabolism
FU 0.190374
CYP1A2-inh 0.012
CYP1A2-sub 0.814
CYP2c19-inh 0.174
CYP2c19-sub 0.786
CYP2c9-inh 0.216
CYP2c9-sub 0.022
CYP2d6-inh 0.023
CYP2d6-sub 0.137
CYP3a4-inh 0.636
CYP3a4-sub 0.711
Excretion
CL 11.385
T12 0.046
Toxicity
hERG 0.011
Ames 0.093
ROA 0.992
SkinSen 0.028
Carcinogencity 0.918
EI 0.532
Respiratory 0.984
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.82399
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.