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 Augustamine


Physiochemical Properties
Molecular Weight 301.342 nRot 0
Heavy Atom Molecular Weight 282.19 nRig 26
Exact Molecular Weight 301.131 nRing 6
Solubility: LogS -2.536 nHRing 4
Solubility: LogP 1.435 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 45.3671
nHD 0 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.732
Synth 5.535
Natural Product Likeliness 2.254
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.218
HIA 0.002
CACO-2 -4.832
Distribution
MDCK 0.0000197
BBB 0.994
PPB 0.337227
VDSS 3.706
Metabolism
FU 0.510911
CYP1A2-inh 0.063
CYP1A2-sub 0.846
CYP2c19-inh 0.054
CYP2c19-sub 0.954
CYP2c9-inh 0.011
CYP2c9-sub 0.182
CYP2d6-inh 0.842
CYP2d6-sub 0.913
CYP3a4-inh 0.425
CYP3a4-sub 0.772
Excretion
CL 14.45
T12 0.145
Toxicity
hERG 0.435
Ames 0.455
ROA 0.605
SkinSen 0.731
Carcinogencity 0.871
EI 0.008
Respiratory 0.947
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.667695
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.