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 Abrusoside A


Physiochemical Properties
Molecular Weight 646.818 nRot 6
Heavy Atom Molecular Weight 592.386 nRig 36
Exact Molecular Weight 646.372 nRing 7
Solubility: LogS -3.508 nHRing 2
Solubility: LogP 2.556 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 9 APOL 104.147
nHD 5 BPOL 61.1172
Medicinal Chemistry Properties
QED 0.213
Synth 6.314
Natural Product Likeliness 3.191
NR-PPAR-gamma 0.88
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.212
Pgp-sub 0.01
HIA 0.82
CACO-2 -5.528
Distribution
MDCK 0.0000272
BBB 0.081
PPB 0.943208
VDSS 0.772
Metabolism
FU 0.0451168
CYP1A2-inh 0
CYP1A2-sub 0.574
CYP2c19-inh 0.003
CYP2c19-sub 0.81
CYP2c9-inh 0.007
CYP2c9-sub 0.178
CYP2d6-inh 0.001
CYP2d6-sub 0.122
CYP3a4-inh 0.175
CYP3a4-sub 0.141
Excretion
CL 1.111
T12 0.067
Toxicity
hERG 0.023
Ames 0.047
ROA 0.2
SkinSen 0.049
Carcinogencity 0.043
EI 0.005
Respiratory 0.67
NR-Aromatase 0.813
Antiviral Prediction
Antiviral Yes
Prediction 0.820179
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.