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 Eupqtoranolide


Physiochemical Properties
Molecular Weight 1209.42 nRot 32
Heavy Atom Molecular Weight 1124.75 nRig 42
Exact Molecular Weight 1208.65 nRing 6
Solubility: LogS -3.315 nHRing 4
Solubility: LogP 1.576 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 171 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 87 No. of Aromatic Carbocycles 2
nHetero 28 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 2
No. of Carbon atom 59 No. of Saturated Rings 2
No. of Nitrogen atom 16 No. of Arom Atom 20
No. of Oxygen atom 12 No. of Arom Bond 21
nHA 14 APOL 181.765
nHD 15 BPOL 102.069
Medicinal Chemistry Properties
QED 0.015
Synth 5.899
Natural Product Likeliness 0.05
NR-PPAR-gamma 0.218
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.832
Pgp-sub 1
HIA 1
CACO-2 -6.518
Distribution
MDCK 0.00000236
BBB 0.005
PPB 0.621026
VDSS 0.45
Metabolism
FU 0.296145
CYP1A2-inh 0
CYP1A2-sub 0.025
CYP2c19-inh 0.028
CYP2c19-sub 0.024
CYP2c9-inh 0.101
CYP2c9-sub 0.055
CYP2d6-inh 0.004
CYP2d6-sub 0.057
CYP3a4-inh 0.348
CYP3a4-sub 0.005
Excretion
CL 1.442
T12 0.628
Toxicity
hERG 0.025
Ames 0.005
ROA 0.998
SkinSen 0.029
Carcinogencity 0.002
EI 0.001
Respiratory 0.002
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.836324
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.