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 Scammonic acid A


Physiochemical Properties
Molecular Weight 872.996 nRot 23
Heavy Atom Molecular Weight 800.42 nRig 25
Exact Molecular Weight 872.462 nRing 4
Solubility: LogS -3.018 nHRing 4
Solubility: LogP 1.997 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 132 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 4
No. of Carbon atom 40 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 19 APOL 130.849
nHD 11 BPOL 86.9869
Medicinal Chemistry Properties
QED 0.054
Synth 5.727
Natural Product Likeliness 1.262
NR-PPAR-gamma 0.43
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.715
Pgp-sub 0.991
HIA 0.999
CACO-2 -6.26
Distribution
MDCK 0.000108075
BBB 0.246
PPB 0.916382
VDSS 0.221
Metabolism
FU 0.0825066
CYP1A2-inh 0.001
CYP1A2-sub 0.038
CYP2c19-inh 0.01
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.061
CYP2d6-inh 0.032
CYP2d6-sub 0.035
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 0.651
T12 0.866
Toxicity
hERG 0.415
Ames 0.092
ROA 0.042
SkinSen 0.851
Carcinogencity 0.078
EI 0.01
Respiratory 0.117
NR-Aromatase 0.816
Antiviral Prediction
Antiviral Yes
Prediction 0.708042
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.