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 FUROCOUMARIN


Physiochemical Properties
Molecular Weight 186.166 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 16
Exact Molecular Weight 186.032 nRing 3
Solubility: LogS -3.433 nHRing 2
Solubility: LogP 2.252 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 24.7768
nHD 0 BPOL 10.3592
Medicinal Chemistry Properties
QED 0.506
Synth 2.329
Natural Product Likeliness 0.941
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.009
Pgp-sub 0.991
HIA 0.006
CACO-2 -4.737
Distribution
MDCK 0.0000217
BBB 0.034
PPB 0.916183
VDSS 1.383
Metabolism
FU 0.107215
CYP1A2-inh 0.988
CYP1A2-sub 0.762
CYP2c19-inh 0.484
CYP2c19-sub 0.064
CYP2c9-inh 0.082
CYP2c9-sub 0.795
CYP2d6-inh 0.789
CYP2d6-sub 0.845
CYP3a4-inh 0.469
CYP3a4-sub 0.223
Excretion
CL 11.451
T12 0.6
Toxicity
hERG 0.258
Ames 0.048
ROA 0.527
SkinSen 0.189
Carcinogencity 0.906
EI 0.981
Respiratory 0.526
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.596242
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.