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 AVENIC-ACIDS


Physiochemical Properties
Molecular Weight 188.223 nRot 8
Heavy Atom Molecular Weight 172.095 nRig 2
Exact Molecular Weight 188.105 nRing 0
Solubility: LogS -1.49 nHRing 0
Solubility: LogP 1.216 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 28.9067
nHD 2 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.57
Synth 1.641
Natural Product Likeliness 0.433
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.068
CACO-2 -5.745
Distribution
MDCK 0.0000872
BBB 0.043
PPB 0.838855
VDSS 0.26
Metabolism
FU 0.152036
CYP1A2-inh 0.017
CYP1A2-sub 0.073
CYP2c19-inh 0.023
CYP2c19-sub 0.052
CYP2c9-inh 0.009
CYP2c9-sub 0.972
CYP2d6-inh 0.014
CYP2d6-sub 0.106
CYP3a4-inh 0.006
CYP3a4-sub 0.006
Excretion
CL 1.727
T12 0.85
Toxicity
hERG 0.005
Ames 0.008
ROA 0.008
SkinSen 0.13
Carcinogencity 0.137
EI 0.983
Respiratory 0.04
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.940689
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.