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 Phytates/Phytic Acid


Physiochemical Properties
Molecular Weight 660.03 nRot 12
Heavy Atom Molecular Weight 641.886 nRig 18
Exact Molecular Weight 659.861 nRing 1
Solubility: LogS -0.039 nHRing 0
Solubility: LogP -4.308 No. of Aliphatic Rings 1
Acid Count 12 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 12 APOL 63.0503
nHD 12 BPOL 80.7217
Medicinal Chemistry Properties
QED 0.122
Synth 6.359
Natural Product Likeliness 0.105
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 1
CACO-2 -6.993
Distribution
MDCK 0.000582437
BBB 0.153
PPB -0.0201923
VDSS 0.228
Metabolism
FU 0.584701
CYP1A2-inh 0.002
CYP1A2-sub 0.001
CYP2c19-inh 0.035
CYP2c19-sub 0.008
CYP2c9-inh 0.001
CYP2c9-sub 0.629
CYP2d6-inh 0.018
CYP2d6-sub 0.021
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 0.453
T12 0.781
Toxicity
hERG 0.025
Ames 0.01
ROA 0
SkinSen 0.515
Carcinogencity 0.004
EI 0.929
Respiratory 0.081
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.601232
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.