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 7-Epiexaltoside


Physiochemical Properties
Molecular Weight 540.562 nRot 10
Heavy Atom Molecular Weight 504.274 nRig 22
Exact Molecular Weight 540.221 nRing 3
Solubility: LogS -1.814 nHRing 3
Solubility: LogP 0.516 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 77.0485
nHD 5 BPOL 46.5315
Medicinal Chemistry Properties
QED 0.142
Synth 5.244
Natural Product Likeliness 3.206
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.107
HIA 0.197
CACO-2 -5.589
Distribution
MDCK 0.000157292
BBB 0.362
PPB 0.500119
VDSS 0.499
Metabolism
FU 0.225096
CYP1A2-inh 0.01
CYP1A2-sub 0.042
CYP2c19-inh 0.008
CYP2c19-sub 0.068
CYP2c9-inh 0.002
CYP2c9-sub 0.164
CYP2d6-inh 0.007
CYP2d6-sub 0.065
CYP3a4-inh 0.431
CYP3a4-sub 0.224
Excretion
CL 1.564
T12 0.302
Toxicity
hERG 0.012
Ames 0.105
ROA 0.052
SkinSen 0.22
Carcinogencity 0.958
EI 0.009
Respiratory 0.323
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.708265
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.