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 Beta-Aescin


Physiochemical Properties
Molecular Weight 1131.27 nRot 14
Heavy Atom Molecular Weight 1044.58 nRig 48
Exact Molecular Weight 1130.55 nRing 8
Solubility: LogS -2.196 nHRing 3
Solubility: LogP -0.279 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 165 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 79 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 3
No. of Carbon atom 55 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 23 APOL 168.442
nHD 13 BPOL 102.768
Medicinal Chemistry Properties
QED 0.042
Synth 6.988
Natural Product Likeliness 2.488
NR-PPAR-gamma 0.932
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.801
Pgp-sub 0.515
HIA 0.999
CACO-2 -6.36
Distribution
MDCK 0.00054685
BBB 0.105
PPB 0.538513
VDSS 0.062
Metabolism
FU 0.137747
CYP1A2-inh 0
CYP1A2-sub 0.025
CYP2c19-inh 0
CYP2c19-sub 0.079
CYP2c9-inh 0
CYP2c9-sub 0.036
CYP2d6-inh 0
CYP2d6-sub 0.057
CYP3a4-inh 0.026
CYP3a4-sub 0.006
Excretion
CL 0.455
T12 0.064
Toxicity
hERG 0.002
Ames 0.04
ROA 0.33
SkinSen 0
Carcinogencity 0.014
EI 0.001
Respiratory 0.028
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.781821
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.