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 SAROPYRONE


Physiochemical Properties
Molecular Weight 288.299 nRot 1
Heavy Atom Molecular Weight 272.171 nRig 17
Exact Molecular Weight 288.1 nRing 3
Solubility: LogS -3.662 nHRing 2
Solubility: LogP 3.175 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.3987
nHD 2 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.789
Synth 3.318
Natural Product Likeliness 1.937
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.077
Pgp-sub 0.012
HIA 0.005
CACO-2 -4.713
Distribution
MDCK 0.0000157
BBB 0.026
PPB 0.978408
VDSS 0.423
Metabolism
FU 0.0323506
CYP1A2-inh 0.953
CYP1A2-sub 0.522
CYP2c19-inh 0.766
CYP2c19-sub 0.093
CYP2c9-inh 0.793
CYP2c9-sub 0.872
CYP2d6-inh 0.597
CYP2d6-sub 0.794
CYP3a4-inh 0.324
CYP3a4-sub 0.335
Excretion
CL 5.083
T12 0.611
Toxicity
hERG 0.008
Ames 0.03
ROA 0.195
SkinSen 0.845
Carcinogencity 0.284
EI 0.907
Respiratory 0.518
NR-Aromatase 0.932
Antiviral Prediction
Antiviral Yes
Prediction 0.851046
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.