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 Capparidisine


Physiochemical Properties
Molecular Weight 495.576 nRot 2
Heavy Atom Molecular Weight 462.312 nRig 33
Exact Molecular Weight 495.237 nRing 4
Solubility: LogS -4.192 nHRing 2
Solubility: LogP 2.385 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 75.2062
nHD 4 BPOL 41.7598
Medicinal Chemistry Properties
QED 0.505
Synth 4.913
Natural Product Likeliness 1.363
NR-PPAR-gamma 0.681
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.998
HIA 0.02
CACO-2 -5.395
Distribution
MDCK 0.0000179
BBB 0.147
PPB 0.765342
VDSS 1.756
Metabolism
FU 0.192352
CYP1A2-inh 0.344
CYP1A2-sub 0.579
CYP2c19-inh 0.15
CYP2c19-sub 0.32
CYP2c9-inh 0.051
CYP2c9-sub 0.93
CYP2d6-inh 0.304
CYP2d6-sub 0.876
CYP3a4-inh 0.202
CYP3a4-sub 0.246
Excretion
CL 3.913
T12 0.678
Toxicity
hERG 0.759
Ames 0.841
ROA 0.94
SkinSen 0.936
Carcinogencity 0.059
EI 0.011
Respiratory 0.918
NR-Aromatase 0.528
Antiviral Prediction
Antiviral Yes
Prediction 0.847837
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.