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 Alhagidin


Physiochemical Properties
Molecular Weight 772.706 nRot 10
Heavy Atom Molecular Weight 728.354 nRig 36
Exact Molecular Weight 772.243 nRing 6
Solubility: LogS -1.889 nHRing 4
Solubility: LogP -1.757 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 20 APOL 102.159
nHD 11 BPOL 58.8971
Medicinal Chemistry Properties
QED 0.112
Synth 5.434
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.994
HIA 0.996
CACO-2 -6.549
Distribution
MDCK 0.000219636
BBB 0.343
PPB 0.473727
VDSS 0.389
Metabolism
FU 0.298489
CYP1A2-inh 0
CYP1A2-sub 0.021
CYP2c19-inh 0.006
CYP2c19-sub 0.089
CYP2c9-inh 0
CYP2c9-sub 0.195
CYP2d6-inh 0.002
CYP2d6-sub 0.162
CYP3a4-inh 0.007
CYP3a4-sub 0.009
Excretion
CL 1.066
T12 0.163
Toxicity
hERG 0.014
Ames 0.181
ROA 0.09
SkinSen 0.011
Carcinogencity 0.626
EI 0.004
Respiratory 0.018
NR-Aromatase 0.65
Antiviral Prediction
Antiviral Yes
Prediction 0.778982
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.