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 Cassiachromone


Physiochemical Properties
Molecular Weight 232.235 nRot 2
Heavy Atom Molecular Weight 220.139 nRig 13
Exact Molecular Weight 232.074 nRing 2
Solubility: LogS -2.084 nHRing 1
Solubility: LogP 1.427 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 32.9195
nHD 1 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.859
Synth 2.657
Natural Product Likeliness 1.736
NR-PPAR-gamma 0.36
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.996
HIA 0.008
CACO-2 -4.711
Distribution
MDCK 0.0000159
BBB 0.037
PPB 0.782713
VDSS 0.811
Metabolism
FU 0.252705
CYP1A2-inh 0.952
CYP1A2-sub 0.914
CYP2c19-inh 0.523
CYP2c19-sub 0.347
CYP2c9-inh 0.234
CYP2c9-sub 0.923
CYP2d6-inh 0.259
CYP2d6-sub 0.845
CYP3a4-inh 0.093
CYP3a4-sub 0.325
Excretion
CL 8.211
T12 0.86
Toxicity
hERG 0.024
Ames 0.283
ROA 0.076
SkinSen 0.744
Carcinogencity 0.028
EI 0.818
Respiratory 0.134
NR-Aromatase 0.218
Antiviral Prediction
Antiviral No
Prediction 0.647286
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.