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 Isochondrodendrine


Physiochemical Properties
Molecular Weight 594.708 nRot 2
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 594.273 nRing 10
Solubility: LogS -3.065 nHRing 6
Solubility: LogP 5.099 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 92.4701
nHD 2 BPOL 48.4859
Medicinal Chemistry Properties
QED 0.27
Synth 5.656
Natural Product Likeliness 1.188
NR-PPAR-gamma 0.087
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.057
HIA 0.01
CACO-2 -5.245
Distribution
MDCK 0.0000216
BBB 0.162
PPB 0.878203
VDSS 0.819
Metabolism
FU 0.118616
CYP1A2-inh 0.056
CYP1A2-sub 0.966
CYP2c19-inh 0.059
CYP2c19-sub 0.962
CYP2c9-inh 0.049
CYP2c9-sub 0.413
CYP2d6-inh 0.026
CYP2d6-sub 0.941
CYP3a4-inh 0.037
CYP3a4-sub 0.948
Excretion
CL 7.227
T12 0.416
Toxicity
hERG 0.958
Ames 0.119
ROA 0.146
SkinSen 0.927
Carcinogencity 0.041
EI 0.004
Respiratory 0.22
NR-Aromatase 0.806
Antiviral Prediction
Antiviral Yes
Prediction 0.733731
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.