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 6-Guaien-10-ol


Physiochemical Properties
Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 31
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -4.542 nHRing 0
Solubility: LogP 3.306 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.589
Synth 5.551
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.444
Pgp-sub 0.008
HIA 0.017
CACO-2 -4.875
Distribution
MDCK 0.0000814
BBB 0.897
PPB 0.865215
VDSS 1.48
Metabolism
FU 0.0445079
CYP1A2-inh 0.006
CYP1A2-sub 0.397
CYP2c19-inh 0.019
CYP2c19-sub 0.939
CYP2c9-inh 0.064
CYP2c9-sub 0.257
CYP2d6-inh 0
CYP2d6-sub 0.827
CYP3a4-inh 0.08
CYP3a4-sub 0.412
Excretion
CL 24.809
T12 0.087
Toxicity
hERG 0.026
Ames 0.04
ROA 0.834
SkinSen 0.316
Carcinogencity 0.056
EI 0.008
Respiratory 0.614
NR-Aromatase 0.077
Antiviral Prediction
Antiviral Yes
Prediction 0.802926
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.