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 FALCARINONE


Physiochemical Properties
Molecular Weight 154.297 nRot 7
Heavy Atom Molecular Weight 132.121 nRig 1
Exact Molecular Weight 154.172 nRing 0
Solubility: LogS -5.417 nHRing 0
Solubility: LogP 5.589 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 33.0394
nHD 0 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.378
Synth 2.012
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.032
HIA 0.003
CACO-2 -4.3
Distribution
MDCK 0.0000138
BBB 0.523
PPB 0.972142
VDSS 3.903
Metabolism
FU 0.0266944
CYP1A2-inh 0.969
CYP1A2-sub 0.352
CYP2c19-inh 0.59
CYP2c19-sub 0.324
CYP2c9-inh 0.424
CYP2c9-sub 0.93
CYP2d6-inh 0.072
CYP2d6-sub 0.319
CYP3a4-inh 0.223
CYP3a4-sub 0.098
Excretion
CL 7.341
T12 0.265
Toxicity
hERG 0.054
Ames 0.006
ROA 0.037
SkinSen 0.933
Carcinogencity 0.097
EI 0.98
Respiratory 0.082
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.7965
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.