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 Hydroxyisonobilin


Physiochemical Properties
Molecular Weight 362.422 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 362.173 nRing 2
Solubility: LogS -2.717 nHRing 1
Solubility: LogP 0.729 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 55.5486
nHD 2 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.443
Synth 5.142
Natural Product Likeliness 3.373
NR-PPAR-gamma 0.861
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.98
CACO-2 -4.971
Distribution
MDCK 0.0000182
BBB 0.558
PPB 0.696328
VDSS 0.602
Metabolism
FU 0.23097
CYP1A2-inh 0.039
CYP1A2-sub 0.089
CYP2c19-inh 0.098
CYP2c19-sub 0.251
CYP2c9-inh 0.268
CYP2c9-sub 0.124
CYP2d6-inh 0.012
CYP2d6-sub 0.143
CYP3a4-inh 0.214
CYP3a4-sub 0.276
Excretion
CL 6.531
T12 0.448
Toxicity
hERG 0.004
Ames 0.014
ROA 0.928
SkinSen 0.147
Carcinogencity 0.075
EI 0.023
Respiratory 0.866
NR-Aromatase 0.612
Antiviral Prediction
Antiviral Yes
Prediction 0.658611
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.