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 Glabrol


Physiochemical Properties
Molecular Weight 392.495 nRot 5
Heavy Atom Molecular Weight 364.271 nRig 20
Exact Molecular Weight 392.199 nRing 3
Solubility: LogS -3.324 nHRing 1
Solubility: LogP 6.754 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 63.6282
nHD 2 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.629
Synth 3.406
Natural Product Likeliness 1.804
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.904
Pgp-sub 0.103
HIA 0.005
CACO-2 -4.717
Distribution
MDCK 0.0000194
BBB 0.026
PPB 0.930607
VDSS 1.417
Metabolism
FU 0.0777781
CYP1A2-inh 0.54
CYP1A2-sub 0.323
CYP2c19-inh 0.959
CYP2c19-sub 0.079
CYP2c9-inh 0.92
CYP2c9-sub 0.958
CYP2d6-inh 0.844
CYP2d6-sub 0.74
CYP3a4-inh 0.425
CYP3a4-sub 0.185
Excretion
CL 20.369
T12 0.109
Toxicity
hERG 0.054
Ames 0.047
ROA 0.719
SkinSen 0.812
Carcinogencity 0.222
EI 0.694
Respiratory 0.923
NR-Aromatase 0.676
Antiviral Prediction
Antiviral Yes
Prediction 0.704941
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.