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 SFA


Physiochemical Properties
Molecular Weight 1090.41 nRot 15
Heavy Atom Molecular Weight 998.682 nRig 52
Exact Molecular Weight 1089.66 nRing 5
Solubility: LogS -4.414 nHRing 4
Solubility: LogP 3.386 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 169 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 78 No. of Aromatic Carbocycles 1
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 91 No. of Saturated Hetero Cycles 3
No. of Carbon atom 60 No. of Saturated Rings 3
No. of Nitrogen atom 5 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 14 APOL 176.804
nHD 9 BPOL 102.822
Medicinal Chemistry Properties
QED 0.079
Synth 7.075
Natural Product Likeliness 1.715
NR-PPAR-gamma 0.694
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.996
HIA 0.992
CACO-2 -5.463
Distribution
MDCK 0.0000215
BBB 0.025
PPB 0.9457
VDSS 0.687
Metabolism
FU 0.0273509
CYP1A2-inh 0
CYP1A2-sub 0.024
CYP2c19-inh 0.018
CYP2c19-sub 0.435
CYP2c9-inh 0.014
CYP2c9-sub 0.932
CYP2d6-inh 0
CYP2d6-sub 0.189
CYP3a4-inh 0.844
CYP3a4-sub 0.813
Excretion
CL 4.901
T12 0.29
Toxicity
hERG 0.303
Ames 0.053
ROA 0.184
SkinSen 0.121
Carcinogencity 0.532
EI 0.001
Respiratory 0.772
NR-Aromatase 0.136
Antiviral Prediction
Antiviral Yes
Prediction 0.817727
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.