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 AMURENSIN


Physiochemical Properties
Molecular Weight 534.514 nRot 7
Heavy Atom Molecular Weight 504.274 nRig 24
Exact Molecular Weight 534.174 nRing 4
Solubility: LogS -3.963 nHRing 2
Solubility: LogP 0.551 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 73.0478
nHD 8 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.208
Synth 4.256
Natural Product Likeliness 2.18
NR-PPAR-gamma 0.921
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.951
HIA 0.807
CACO-2 -6.176
Distribution
MDCK 0.0000357
BBB 0.027
PPB 0.8721
VDSS 1.06
Metabolism
FU 0.115468
CYP1A2-inh 0.041
CYP1A2-sub 0.038
CYP2c19-inh 0.008
CYP2c19-sub 0.055
CYP2c9-inh 0.02
CYP2c9-sub 0.343
CYP2d6-inh 0.026
CYP2d6-sub 0.157
CYP3a4-inh 0.021
CYP3a4-sub 0.018
Excretion
CL 2.728
T12 0.658
Toxicity
hERG 0.01
Ames 0.82
ROA 0.063
SkinSen 0.047
Carcinogencity 0.058
EI 0.007
Respiratory 0.012
NR-Aromatase 0.956
Antiviral Prediction
Antiviral Yes
Prediction 0.967558
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.