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 cycloartocarpin A


Physiochemical Properties
Molecular Weight 434.488 nRot 4
Heavy Atom Molecular Weight 408.28 nRig 24
Exact Molecular Weight 434.173 nRing 4
Solubility: LogS -3.152 nHRing 2
Solubility: LogP 6.145 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 65.5686
nHD 2 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.493
Synth 3.845
Natural Product Likeliness 2.018
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.991
Pgp-sub 0.041
HIA 0.024
CACO-2 -4.883
Distribution
MDCK 0.0000132
BBB 0.006
PPB 0.942818
VDSS 0.687
Metabolism
FU 0.0916393
CYP1A2-inh 0.35
CYP1A2-sub 0.925
CYP2c19-inh 0.941
CYP2c19-sub 0.338
CYP2c9-inh 0.921
CYP2c9-sub 0.964
CYP2d6-inh 0.654
CYP2d6-sub 0.764
CYP3a4-inh 0.294
CYP3a4-sub 0.221
Excretion
CL 1.047
T12 0.076
Toxicity
hERG 0.024
Ames 0.83
ROA 0.384
SkinSen 0.463
Carcinogencity 0.078
EI 0.614
Respiratory 0.78
NR-Aromatase 0.968
Antiviral Prediction
Antiviral Yes
Prediction 0.781867
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.