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 Hetidine


Physiochemical Properties
Molecular Weight 357.45 nRot 0
Heavy Atom Molecular Weight 330.234 nRig 26
Exact Molecular Weight 357.194 nRing 7
Solubility: LogS -3.755 nHRing 1
Solubility: LogP 0.838 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 6
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 6
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 57.3814
nHD 2 BPOL 30.5326
Medicinal Chemistry Properties
QED 0.674
Synth 7.501
Natural Product Likeliness 2.715
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.997
HIA 0.011
CACO-2 -5.286
Distribution
MDCK 0.00000675
BBB 0.192
PPB 0.38897
VDSS 1.061
Metabolism
FU 0.546391
CYP1A2-inh 0.013
CYP1A2-sub 0.147
CYP2c19-inh 0.01
CYP2c19-sub 0.891
CYP2c9-inh 0.006
CYP2c9-sub 0.066
CYP2d6-inh 0.017
CYP2d6-sub 0.533
CYP3a4-inh 0.074
CYP3a4-sub 0.495
Excretion
CL 3.313
T12 0.804
Toxicity
hERG 0.069
Ames 0.025
ROA 0.917
SkinSen 0.139
Carcinogencity 0.029
EI 0.009
Respiratory 0.952
NR-Aromatase 0.03
Antiviral Prediction
Antiviral Yes
Prediction 0.578548
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.