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 Conophyllidine


Physiochemical Properties
Molecular Weight 778.903 nRot 6
Heavy Atom Molecular Weight 728.503 nRig 51
Exact Molecular Weight 778.358 nRing 11
Solubility: LogS -3.19 nHRing 7
Solubility: LogP 3.356 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 107 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 57 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 44 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 13 APOL 118.438
nHD 4 BPOL 65.1364
Medicinal Chemistry Properties
QED 0.307
Synth 7.091
Natural Product Likeliness 1.809
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.944
Pgp-sub 0.823
HIA 0.419
CACO-2 -5.364
Distribution
MDCK 0.0000234
BBB 0.105
PPB 0.776391
VDSS 1.273
Metabolism
FU 0.212653
CYP1A2-inh 0.004
CYP1A2-sub 0.979
CYP2c19-inh 0.018
CYP2c19-sub 0.924
CYP2c9-inh 0.068
CYP2c9-sub 0.352
CYP2d6-inh 0.049
CYP2d6-sub 0.558
CYP3a4-inh 0.77
CYP3a4-sub 0.938
Excretion
CL 5.103
T12 0.031
Toxicity
hERG 0.126
Ames 0.031
ROA 0.972
SkinSen 0.005
Carcinogencity 0.75
EI 0.012
Respiratory 0.848
NR-Aromatase 0.5
Antiviral Prediction
Antiviral Yes
Prediction 0.86483
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.