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 SAROTHRALIN G


Physiochemical Properties
Molecular Weight 602.724 nRot 11
Heavy Atom Molecular Weight 560.388 nRig 25
Exact Molecular Weight 602.288 nRing 3
Solubility: LogS -2.738 nHRing 0
Solubility: LogP 7.017 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 94.5413
nHD 5 BPOL 44.7387
Medicinal Chemistry Properties
QED 0.161
Synth 4.295
Natural Product Likeliness 1.869
NR-PPAR-gamma 0.451
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.787
Pgp-sub 0.862
HIA 0.027
CACO-2 -4.889
Distribution
MDCK 0.0000177
BBB 0.021
PPB 0.995
VDSS 0.802
Metabolism
FU 0.00562515
CYP1A2-inh 0.114
CYP1A2-sub 0.54
CYP2c19-inh 0.363
CYP2c19-sub 0.191
CYP2c9-inh 0.91
CYP2c9-sub 0.971
CYP2d6-inh 0.12
CYP2d6-sub 0.111
CYP3a4-inh 0.567
CYP3a4-sub 0.578
Excretion
CL 10.511
T12 0.081
Toxicity
hERG 0.009
Ames 0.011
ROA 0.999
SkinSen 0.172
Carcinogencity 0.221
EI 0.152
Respiratory 0.494
NR-Aromatase 0.573
Antiviral Prediction
Antiviral Yes
Prediction 0.89654
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.