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 Cnidioside A


Physiochemical Properties
Molecular Weight 368.338 nRot 6
Heavy Atom Molecular Weight 348.178 nRig 17
Exact Molecular Weight 368.111 nRing 3
Solubility: LogS -2.187 nHRing 2
Solubility: LogP 0.124 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 9 No. of Arom Bond 10
nHA 8 APOL 48.9439
nHD 5 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.46
Synth 3.795
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.135
HIA 0.766
CACO-2 -6.227
Distribution
MDCK 0.000035
BBB 0.189
PPB 0.86748
VDSS 0.549
Metabolism
FU 0.10947
CYP1A2-inh 0.11
CYP1A2-sub 0.031
CYP2c19-inh 0.02
CYP2c19-sub 0.057
CYP2c9-inh 0.002
CYP2c9-sub 0.324
CYP2d6-inh 0.042
CYP2d6-sub 0.17
CYP3a4-inh 0.008
CYP3a4-sub 0.01
Excretion
CL 1.914
T12 0.904
Toxicity
hERG 0.076
Ames 0.11
ROA 0.046
SkinSen 0.099
Carcinogencity 0.467
EI 0.021
Respiratory 0.025
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.58774
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.