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 ALPHA-BISABOLENAL


Physiochemical Properties
Molecular Weight 218.34 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 9
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -4.685 nHRing 0
Solubility: LogP 4.999 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 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 22 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 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.51
Synth 3.846
Natural Product Likeliness 2.655
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.043
Pgp-sub 0.001
HIA 0.021
CACO-2 -4.503
Distribution
MDCK 0.0000194
BBB 0.481
PPB 0.954281
VDSS 3.724
Metabolism
FU 0.0372448
CYP1A2-inh 0.883
CYP1A2-sub 0.39
CYP2c19-inh 0.765
CYP2c19-sub 0.75
CYP2c9-inh 0.316
CYP2c9-sub 0.928
CYP2d6-inh 0.183
CYP2d6-sub 0.77
CYP3a4-inh 0.345
CYP3a4-sub 0.246
Excretion
CL 10.02
T12 0.261
Toxicity
hERG 0.022
Ames 0.2
ROA 0.012
SkinSen 0.949
Carcinogencity 0.867
EI 0.979
Respiratory 0.947
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.842348
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.