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 Chamaecydin


Physiochemical Properties
Molecular Weight 448.647 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 448.298 nRing 6
Solubility: LogS -4.941 nHRing 0
Solubility: LogP 6.403 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 6
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 79.1777
nHD 1 BPOL 41.8643
Medicinal Chemistry Properties
QED 0.48
Synth 5.628
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.944
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.001
HIA 0.627
CACO-2 -5.354
Distribution
MDCK 0.0000161
BBB 0.13
PPB 0.990985
VDSS 3.101
Metabolism
FU 0.0297653
CYP1A2-inh 0.081
CYP1A2-sub 0.791
CYP2c19-inh 0.199
CYP2c19-sub 0.926
CYP2c9-inh 0.308
CYP2c9-sub 0.828
CYP2d6-inh 0.332
CYP2d6-sub 0.214
CYP3a4-inh 0.242
CYP3a4-sub 0.822
Excretion
CL 5.034
T12 0.018
Toxicity
hERG 0.209
Ames 0.031
ROA 0.46
SkinSen 0.821
Carcinogencity 0.175
EI 0.304
Respiratory 0.945
NR-Aromatase 0.981
Antiviral Prediction
Antiviral Yes
Prediction 0.726626
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.