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 1-Bisabolone


Physiochemical Properties
Molecular Weight 220.356 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 18
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -3.531 nHRing 0
Solubility: LogP 2.864 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.751
Synth 2.364
Natural Product Likeliness 1.257
NR-PPAR-gamma 0.944
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.745
Distribution
MDCK 0.0000226
BBB 0.008
PPB 0.913119
VDSS 0.792
Metabolism
FU 0.127901
CYP1A2-inh 0.653
CYP1A2-sub 0.96
CYP2c19-inh 0.524
CYP2c19-sub 0.091
CYP2c9-inh 0.771
CYP2c9-sub 0.858
CYP2d6-inh 0.42
CYP2d6-sub 0.487
CYP3a4-inh 0.572
CYP3a4-sub 0.246
Excretion
CL 3.916
T12 0.839
Toxicity
hERG 0.143
Ames 0.452
ROA 0.284
SkinSen 0.223
Carcinogencity 0.067
EI 0.732
Respiratory 0.072
NR-Aromatase 0.903
Antiviral Prediction
Antiviral Yes
Prediction 0.826452
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.