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 Halfordinol


Physiochemical Properties
Molecular Weight 238.246 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 17
Exact Molecular Weight 238.074 nRing 3
Solubility: LogS -3.291 nHRing 2
Solubility: LogP 2.704 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 4 APOL 33.8519
nHD 1 BPOL 14.0481
Medicinal Chemistry Properties
QED 0.745
Synth 2.065
Natural Product Likeliness -0.73
NR-PPAR-gamma 0.595
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.48
Distribution
MDCK 0.0000194
BBB 0.196
PPB 0.92229
VDSS 2.549
Metabolism
FU 0.0902951
CYP1A2-inh 0.989
CYP1A2-sub 0.136
CYP2c19-inh 0.894
CYP2c19-sub 0.055
CYP2c9-inh 0.375
CYP2c9-sub 0.849
CYP2d6-inh 0.862
CYP2d6-sub 0.637
CYP3a4-inh 0.922
CYP3a4-sub 0.191
Excretion
CL 9.132
T12 0.695
Toxicity
hERG 0.053
Ames 0.012
ROA 0.432
SkinSen 0.361
Carcinogencity 0.72
EI 0.286
Respiratory 0.532
NR-Aromatase 0.974
Antiviral Prediction
Antiviral No
Prediction 0.679131
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.