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 Formaldoxime


Physiochemical Properties
Molecular Weight 45.041 nRot 0
Heavy Atom Molecular Weight 42.017 nRig 1
Exact Molecular Weight 45.0215 nRing 0
Solubility: LogS 0.845 nHRing 0
Solubility: LogP -0.064 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 6 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 3 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 1 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 5.57238
nHD 1 BPOL 3.00962
Medicinal Chemistry Properties
QED 0.233
Synth 4.028
Natural Product Likeliness 0.605
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.016
HIA 0.038
CACO-2 -4.621
Distribution
MDCK 0.000139238
BBB 0.992
PPB 0.308586
VDSS 0.913
Metabolism
FU 0.755761
CYP1A2-inh 0.108
CYP1A2-sub 0.184
CYP2c19-inh 0.053
CYP2c19-sub 0.092
CYP2c9-inh 0.007
CYP2c9-sub 0.246
CYP2d6-inh 0.003
CYP2d6-sub 0.196
CYP3a4-inh 0.005
CYP3a4-sub 0.139
Excretion
CL 5.479
T12 0.706
Toxicity
hERG 0.03
Ames 0.07
ROA 0.895
SkinSen 0.316
Carcinogencity 0.853
EI 0.991
Respiratory 0.235
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.925
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.