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 Furfural


Physiochemical Properties
Molecular Weight 96.085 nRot 1
Heavy Atom Molecular Weight 92.053 nRig 11
Exact Molecular Weight 96.0211 nRing 1
Solubility: LogS -1.023 nHRing 1
Solubility: LogP 0.372 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 12.6212
nHD 0 BPOL 6.61683
Medicinal Chemistry Properties
QED 0.539
Synth 4.829
Natural Product Likeliness 2.33
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.076
HIA 0.514
CACO-2 -4.844
Distribution
MDCK 0.000134996
BBB 0.331
PPB 0.161303
VDSS 1.492
Metabolism
FU 0.750278
CYP1A2-inh 0.032
CYP1A2-sub 0.097
CYP2c19-inh 0.029
CYP2c19-sub 0.72
CYP2c9-inh 0.007
CYP2c9-sub 0.248
CYP2d6-inh 0.694
CYP2d6-sub 0.654
CYP3a4-inh 0.013
CYP3a4-sub 0.468
Excretion
CL 9.394
T12 0.683
Toxicity
hERG 0.034
Ames 0.018
ROA 0.312
SkinSen 0.089
Carcinogencity 0.058
EI 0.011
Respiratory 0.805
NR-Aromatase 0.001
Antiviral Prediction
Antiviral No
Prediction 0.879075
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.