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 Galgravin


Physiochemical Properties
Molecular Weight 372.461 nRot 6
Heavy Atom Molecular Weight 344.237 nRig 17
Exact Molecular Weight 372.194 nRing 3
Solubility: LogS -5.257 nHRing 1
Solubility: LogP 4.54 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 59.4202
nHD 0 BPOL 36.7698
Medicinal Chemistry Properties
QED 0.728
Synth 3.194
Natural Product Likeliness 0.672
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.012
HIA 0.003
CACO-2 -4.753
Distribution
MDCK 0.0000637
BBB 0.129
PPB 0.837733
VDSS 1.029
Metabolism
FU 0.0556814
CYP1A2-inh 0.043
CYP1A2-sub 0.965
CYP2c19-inh 0.832
CYP2c19-sub 0.924
CYP2c9-inh 0.824
CYP2c9-sub 0.822
CYP2d6-inh 0.09
CYP2d6-sub 0.932
CYP3a4-inh 0.933
CYP3a4-sub 0.906
Excretion
CL 9.081
T12 0.302
Toxicity
hERG 0.261
Ames 0.158
ROA 0.087
SkinSen 0.466
Carcinogencity 0.089
EI 0.054
Respiratory 0.054
NR-Aromatase 0.453
Antiviral Prediction
Antiviral No
Prediction 0.663499
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.