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 vepaol


Physiochemical Properties
Molecular Weight 752.763 nRot 7
Heavy Atom Molecular Weight 704.379 nRig 38
Exact Molecular Weight 752.289 nRing 8
Solubility: LogS -3.512 nHRing 5
Solubility: LogP 1.163 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 101 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 5
No. of Carbon atom 36 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 105.76
nHD 3 BPOL 68.9859
Medicinal Chemistry Properties
QED 0.131
Synth 7.63
Natural Product Likeliness 3.123
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.984
HIA 0.394
CACO-2 -5.261
Distribution
MDCK 0.000122573
BBB 0.094
PPB 0.370978
VDSS 1.436
Metabolism
FU 0.377843
CYP1A2-inh 0
CYP1A2-sub 0.997
CYP2c19-inh 0.009
CYP2c19-sub 0.813
CYP2c9-inh 0.007
CYP2c9-sub 0.004
CYP2d6-inh 0.003
CYP2d6-sub 0.098
CYP3a4-inh 0.424
CYP3a4-sub 0.768
Excretion
CL 1.926
T12 0.019
Toxicity
hERG 0.002
Ames 0.842
ROA 0.979
SkinSen 0.005
Carcinogencity 0.814
EI 0.009
Respiratory 0.625
NR-Aromatase 0.795
Antiviral Prediction
Antiviral Yes
Prediction 0.856903
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.