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 GENTISIC-ACID


Physiochemical Properties
Molecular Weight 316.262 nRot 4
Heavy Atom Molecular Weight 300.134 nRig 13
Exact Molecular Weight 316.079 nRing 2
Solubility: LogS -1.056 nHRing 1
Solubility: LogP -1.243 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 39.5967
nHD 6 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.38
Synth 3.514
Natural Product Likeliness 1.764
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.376
HIA 0.842
CACO-2 -6.348
Distribution
MDCK 0.000154627
BBB 0.626
PPB 0.224646
VDSS 0.297
Metabolism
FU 0.663631
CYP1A2-inh 0.02
CYP1A2-sub 0.025
CYP2c19-inh 0.013
CYP2c19-sub 0.047
CYP2c9-inh 0.002
CYP2c9-sub 0.114
CYP2d6-inh 0.005
CYP2d6-sub 0.127
CYP3a4-inh 0.013
CYP3a4-sub 0.008
Excretion
CL 1.963
T12 0.804
Toxicity
hERG 0.075
Ames 0.045
ROA 0.104
SkinSen 0.042
Carcinogencity 0.026
EI 0.013
Respiratory 0.034
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.662641
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.