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 NUMMULARINE K


Physiochemical Properties
Molecular Weight 458.603 nRot 6
Heavy Atom Molecular Weight 420.299 nRig 20
Exact Molecular Weight 458.289 nRing 3
Solubility: LogS -3.775 nHRing 2
Solubility: LogP 3.071 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 74.6961
nHD 3 BPOL 45.8819
Medicinal Chemistry Properties
QED 0.681
Synth 5.461
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.019
HIA 0.073
CACO-2 -5.295
Distribution
MDCK 0.00000913
BBB 0.66
PPB 0.680423
VDSS 1.246
Metabolism
FU 0.183657
CYP1A2-inh 0.036
CYP1A2-sub 0.094
CYP2c19-inh 0.388
CYP2c19-sub 0.886
CYP2c9-inh 0.647
CYP2c9-sub 0.838
CYP2d6-inh 0.4
CYP2d6-sub 0.857
CYP3a4-inh 0.884
CYP3a4-sub 0.479
Excretion
CL 6.99
T12 0.498
Toxicity
hERG 0.361
Ames 0.078
ROA 0.44
SkinSen 0.03
Carcinogencity 0.131
EI 0.006
Respiratory 0.301
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.653089
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.