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 Ifflaionic acid


Physiochemical Properties
Molecular Weight 454.695 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 454.345 nRing 5
Solubility: LogS -5.026 nHRing 0
Solubility: LogP 5.977 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.423
Synth 4.756
Natural Product Likeliness 3.135
NR-PPAR-gamma 0.473
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -5.375
Distribution
MDCK 0.0000148
BBB 0.076
PPB 0.951333
VDSS 0.931
Metabolism
FU 0.0237927
CYP1A2-inh 0.015
CYP1A2-sub 0.709
CYP2c19-inh 0.04
CYP2c19-sub 0.951
CYP2c9-inh 0.184
CYP2c9-sub 0.945
CYP2d6-inh 0.005
CYP2d6-sub 0.577
CYP3a4-inh 0.25
CYP3a4-sub 0.309
Excretion
CL 3.29
T12 0.442
Toxicity
hERG 0.005
Ames 0.003
ROA 0.335
SkinSen 0.06
Carcinogencity 0.031
EI 0.245
Respiratory 0.966
NR-Aromatase 0.334
Antiviral Prediction
Antiviral No
Prediction 0.703483
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.