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 Atheroline


Physiochemical Properties
Molecular Weight 337.331 nRot 3
Heavy Atom Molecular Weight 322.211 nRig 21
Exact Molecular Weight 337.095 nRing 4
Solubility: LogS -5.293 nHRing 1
Solubility: LogP 2.929 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 46.8419
nHD 1 BPOL 22.2641
Medicinal Chemistry Properties
QED 0.619
Synth 2.58
Natural Product Likeliness 1.321
NR-PPAR-gamma 0.646
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.057
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.907
Distribution
MDCK 0.0000196
BBB 0.03
PPB 0.885007
VDSS 0.658
Metabolism
FU 0.0950856
CYP1A2-inh 0.715
CYP1A2-sub 0.966
CYP2c19-inh 0.235
CYP2c19-sub 0.317
CYP2c9-inh 0.526
CYP2c9-sub 0.836
CYP2d6-inh 0.045
CYP2d6-sub 0.85
CYP3a4-inh 0.554
CYP3a4-sub 0.442
Excretion
CL 7.269
T12 0.535
Toxicity
hERG 0.047
Ames 0.695
ROA 0.304
SkinSen 0.041
Carcinogencity 0.145
EI 0.148
Respiratory 0.867
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.830531
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.