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 Erivanin


Physiochemical Properties
Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 266.152 nRing 3
Solubility: LogS -2.66 nHRing 1
Solubility: LogP 1.158 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.512
Synth 4.661
Natural Product Likeliness 3.564
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.041
HIA 0.167
CACO-2 -4.866
Distribution
MDCK 0.000201219
BBB 0.793
PPB 0.359355
VDSS 1.257
Metabolism
FU 0.680448
CYP1A2-inh 0.034
CYP1A2-sub 0.214
CYP2c19-inh 0.013
CYP2c19-sub 0.588
CYP2c9-inh 0.005
CYP2c9-sub 0.108
CYP2d6-inh 0.004
CYP2d6-sub 0.222
CYP3a4-inh 0.041
CYP3a4-sub 0.266
Excretion
CL 8.323
T12 0.099
Toxicity
hERG 0.02
Ames 0.011
ROA 0.797
SkinSen 0.05
Carcinogencity 0.098
EI 0.015
Respiratory 0.94
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.734345
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.