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 Chikusetsusaponin Ib


Physiochemical Properties
Molecular Weight 927.091 nRot 9
Heavy Atom Molecular Weight 852.499 nRig 45
Exact Molecular Weight 926.487 nRing 8
Solubility: LogS -3.06 nHRing 3
Solubility: LogP 2.291 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 139 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 17 APOL 142.269
nHD 10 BPOL 86.3893
Medicinal Chemistry Properties
QED 0.087
Synth 6.228
Natural Product Likeliness 2.39
NR-PPAR-gamma 0.915
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.334
Pgp-sub 0.003
HIA 0.969
CACO-2 -5.978
Distribution
MDCK 0.000158083
BBB 0.086
PPB 0.833057
VDSS 0.269
Metabolism
FU 0.125321
CYP1A2-inh 0
CYP1A2-sub 0.067
CYP2c19-inh 0
CYP2c19-sub 0.142
CYP2c9-inh 0
CYP2c9-sub 0.083
CYP2d6-inh 0
CYP2d6-sub 0.095
CYP3a4-inh 0.019
CYP3a4-sub 0.013
Excretion
CL 0.974
T12 0.021
Toxicity
hERG 0
Ames 0.099
ROA 0.344
SkinSen 0.001
Carcinogencity 0.019
EI 0.002
Respiratory 0.072
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.84996
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.