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 HOMOARECOLINE


Physiochemical Properties
Molecular Weight 169.224 nRot 2
Heavy Atom Molecular Weight 154.104 nRig 7
Exact Molecular Weight 169.11 nRing 1
Solubility: LogS 0.234 nHRing 1
Solubility: LogP 0.877 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 27.7359
nHD 0 BPOL 19.3621
Medicinal Chemistry Properties
QED 0.573
Synth 2.53
Natural Product Likeliness 0.42
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.433
Distribution
MDCK 0.000041
BBB 0.898
PPB 0.124241
VDSS 1.824
Metabolism
FU 0.896233
CYP1A2-inh 0.253
CYP1A2-sub 0.68
CYP2c19-inh 0.062
CYP2c19-sub 0.937
CYP2c9-inh 0.006
CYP2c9-sub 0.219
CYP2d6-inh 0.42
CYP2d6-sub 0.876
CYP3a4-inh 0.005
CYP3a4-sub 0.545
Excretion
CL 12.844
T12 0.611
Toxicity
hERG 0.03
Ames 0.285
ROA 0.102
SkinSen 0.949
Carcinogencity 0.614
EI 0.559
Respiratory 0.531
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.924704
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.