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 GENTIANAINE


Physiochemical Properties
Molecular Weight 141.126 nRot 1
Heavy Atom Molecular Weight 134.07 nRig 9
Exact Molecular Weight 141.043 nRing 1
Solubility: LogS -1.368 nHRing 1
Solubility: LogP -0.386 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 18.1936
nHD 2 BPOL 9.62645
Medicinal Chemistry Properties
QED 0.311
Synth 4.013
Natural Product Likeliness 0.976
NR-PPAR-gamma 0.516
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.045
HIA 0.008
CACO-2 -4.524
Distribution
MDCK 0.000166642
BBB 0.828
PPB 0.273878
VDSS 0.583
Metabolism
FU 0.786369
CYP1A2-inh 0.018
CYP1A2-sub 0.452
CYP2c19-inh 0.027
CYP2c19-sub 0.097
CYP2c9-inh 0.004
CYP2c9-sub 0.406
CYP2d6-inh 0.003
CYP2d6-sub 0.23
CYP3a4-inh 0.01
CYP3a4-sub 0.202
Excretion
CL 5.344
T12 0.905
Toxicity
hERG 0.031
Ames 0.235
ROA 0.064
SkinSen 0.14
Carcinogencity 0.267
EI 0.825
Respiratory 0.237
NR-Aromatase 0.086
Antiviral Prediction
Antiviral No
Prediction 0.953927
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.