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 ASPLENETIN


Physiochemical Properties
Molecular Weight 372.373 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 372.121 nRing 3
Solubility: LogS -3.842 nHRing 1
Solubility: LogP 4.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 52.3499
nHD 5 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.442
Synth 2.872
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.081
HIA 0.02
CACO-2 -5.176
Distribution
MDCK 0.0000114
BBB 0.006
PPB 0.974052
VDSS 0.575
Metabolism
FU 0.0302978
CYP1A2-inh 0.915
CYP1A2-sub 0.209
CYP2c19-inh 0.14
CYP2c19-sub 0.048
CYP2c9-inh 0.742
CYP2c9-sub 0.704
CYP2d6-inh 0.664
CYP2d6-sub 0.206
CYP3a4-inh 0.206
CYP3a4-sub 0.055
Excretion
CL 6.219
T12 0.912
Toxicity
hERG 0.01
Ames 0.556
ROA 0.089
SkinSen 0.943
Carcinogencity 0.032
EI 0.922
Respiratory 0.116
NR-Aromatase 0.952
Antiviral Prediction
Antiviral Yes
Prediction 0.939477
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.