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 Cleomiscosin A


Physiochemical Properties
Molecular Weight 386.356 nRot 4
Heavy Atom Molecular Weight 368.212 nRig 23
Exact Molecular Weight 386.1 nRing 4
Solubility: LogS -4.153 nHRing 2
Solubility: LogP 1.543 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 51.8183
nHD 2 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.658
Synth 3.448
Natural Product Likeliness 1.925
NR-PPAR-gamma 0.817
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.98
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.927
Distribution
MDCK 0.0000337
BBB 0.27
PPB 0.794018
VDSS 0.7
Metabolism
FU 0.183852
CYP1A2-inh 0.144
CYP1A2-sub 0.805
CYP2c19-inh 0.189
CYP2c19-sub 0.415
CYP2c9-inh 0.438
CYP2c9-sub 0.795
CYP2d6-inh 0.363
CYP2d6-sub 0.739
CYP3a4-inh 0.665
CYP3a4-sub 0.777
Excretion
CL 8.482
T12 0.56
Toxicity
hERG 0.057
Ames 0.107
ROA 0.452
SkinSen 0.272
Carcinogencity 0.653
EI 0.03
Respiratory 0.024
NR-Aromatase 0.692
Antiviral Prediction
Antiviral Yes
Prediction 0.950437
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.