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 GYPSOGENIC-ACID


Physiochemical Properties
Molecular Weight 244.25 nRot 2
Heavy Atom Molecular Weight 232.154 nRig 16
Exact Molecular Weight 244.085 nRing 3
Solubility: LogS -2.751 nHRing 2
Solubility: LogP 2.371 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 34.3175
nHD 2 BPOL 16.3525
Medicinal Chemistry Properties
QED 0.842
Synth 2.657
Natural Product Likeliness 0.522
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.705
HIA 0.009
CACO-2 -5.406
Distribution
MDCK 0.0000106
BBB 0.65
PPB 0.821176
VDSS 0.789
Metabolism
FU 0.11563
CYP1A2-inh 0.601
CYP1A2-sub 0.961
CYP2c19-inh 0.078
CYP2c19-sub 0.101
CYP2c9-inh 0.046
CYP2c9-sub 0.693
CYP2d6-inh 0.055
CYP2d6-sub 0.319
CYP3a4-inh 0.009
CYP3a4-sub 0.481
Excretion
CL 2.206
T12 0.538
Toxicity
hERG 0.078
Ames 0.008
ROA 0.638
SkinSen 0.095
Carcinogencity 0.03
EI 0.69
Respiratory 0.873
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.690015
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.