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 Clausenine


Physiochemical Properties
Molecular Weight 241.29 nRot 2
Heavy Atom Molecular Weight 226.17 nRig 15
Exact Molecular Weight 241.11 nRing 3
Solubility: LogS -5.257 nHRing 1
Solubility: LogP 3.953 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 37.7559
nHD 1 BPOL 19.0901
Medicinal Chemistry Properties
QED 0.743
Synth 1.98
Natural Product Likeliness 0.107
NR-PPAR-gamma 0.041
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.717
Pgp-sub 0.88
HIA 0.005
CACO-2 -4.939
Distribution
MDCK 0.0000151
BBB 0.293
PPB 0.926135
VDSS 0.705
Metabolism
FU 0.0503275
CYP1A2-inh 0.986
CYP1A2-sub 0.975
CYP2c19-inh 0.899
CYP2c19-sub 0.782
CYP2c9-inh 0.665
CYP2c9-sub 0.936
CYP2d6-inh 0.907
CYP2d6-sub 0.937
CYP3a4-inh 0.79
CYP3a4-sub 0.548
Excretion
CL 7.83
T12 0.461
Toxicity
hERG 0.042
Ames 0.866
ROA 0.259
SkinSen 0.623
Carcinogencity 0.66
EI 0.967
Respiratory 0.963
NR-Aromatase 0.131
Antiviral Prediction
Antiviral Yes
Prediction 0.691213
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.