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 SAROTHRALEN A


Physiochemical Properties
Molecular Weight 568.707 nRot 11
Heavy Atom Molecular Weight 524.355 nRig 19
Exact Molecular Weight 568.304 nRing 2
Solubility: LogS -2.517 nHRing 0
Solubility: LogP 6.532 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 90.8649
nHD 5 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.177
Synth 4.452
Natural Product Likeliness 2.207
NR-PPAR-gamma 0.315
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.592
Pgp-sub 0.838
HIA 0.064
CACO-2 -4.813
Distribution
MDCK 0.000013
BBB 0.045
PPB 0.978051
VDSS 1.966
Metabolism
FU 0.0104274
CYP1A2-inh 0.068
CYP1A2-sub 0.834
CYP2c19-inh 0.152
CYP2c19-sub 0.701
CYP2c9-inh 0.724
CYP2c9-sub 0.978
CYP2d6-inh 0.428
CYP2d6-sub 0.125
CYP3a4-inh 0.614
CYP3a4-sub 0.573
Excretion
CL 10.621
T12 0.077
Toxicity
hERG 0.003
Ames 0.01
ROA 0.995
SkinSen 0.183
Carcinogencity 0.164
EI 0.231
Respiratory 0.715
NR-Aromatase 0.542
Antiviral Prediction
Antiviral Yes
Prediction 0.846427
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.