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 Aristolactam BII


Physiochemical Properties
Molecular Weight 279.295 nRot 2
Heavy Atom Molecular Weight 266.191 nRig 20
Exact Molecular Weight 279.09 nRing 4
Solubility: LogS -6.796 nHRing 1
Solubility: LogP 4.023 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 40.5643
nHD 1 BPOL 17.9517
Medicinal Chemistry Properties
QED 0.729
Synth 2.41
Natural Product Likeliness 0.809
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.029
Pgp-sub 0.741
HIA 0.004
CACO-2 -4.916
Distribution
MDCK 0.0000244
BBB 0.287
PPB 0.928981
VDSS 0.754
Metabolism
FU 0.0653673
CYP1A2-inh 0.964
CYP1A2-sub 0.961
CYP2c19-inh 0.535
CYP2c19-sub 0.731
CYP2c9-inh 0.653
CYP2c9-sub 0.87
CYP2d6-inh 0.545
CYP2d6-sub 0.602
CYP3a4-inh 0.453
CYP3a4-sub 0.162
Excretion
CL 2.726
T12 0.358
Toxicity
hERG 0.083
Ames 0.857
ROA 0.076
SkinSen 0.876
Carcinogencity 0.703
EI 0.599
Respiratory 0.857
NR-Aromatase 0.479
Antiviral Prediction
Antiviral Yes
Prediction 0.693919
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.