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 Hetisinone


Physiochemical Properties
Molecular Weight 440.445 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 22
Exact Molecular Weight 440.168 nRing 4
Solubility: LogS -2.115 nHRing 2
Solubility: LogP -1.194 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 61.7602
nHD 5 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.325
Synth 5.081
Natural Product Likeliness 2.105
NR-PPAR-gamma 0.473
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.98
HIA 0.892
CACO-2 -5.652
Distribution
MDCK 0.0000882
BBB 0.473
PPB 0.246933
VDSS 0.359
Metabolism
FU 0.49409
CYP1A2-inh 0.002
CYP1A2-sub 0.069
CYP2c19-inh 0.004
CYP2c19-sub 0.845
CYP2c9-inh 0
CYP2c9-sub 0.718
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.005
CYP3a4-sub 0.053
Excretion
CL 1.495
T12 0.25
Toxicity
hERG 0.029
Ames 0.313
ROA 0.338
SkinSen 0.032
Carcinogencity 0.038
EI 0.005
Respiratory 0.018
NR-Aromatase 0.896
Antiviral Prediction
Antiviral Yes
Prediction 0.784646
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.