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 Neogambogic acid


Physiochemical Properties
Molecular Weight 646.777 nRot 8
Heavy Atom Molecular Weight 600.409 nRig 33
Exact Molecular Weight 646.314 nRing 7
Solubility: LogS -3.205 nHRing 3
Solubility: LogP 6.909 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 101.35
nHD 3 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.27
Synth 7.113
Natural Product Likeliness 2.77
NR-PPAR-gamma 0.906
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.329
Pgp-sub 0.891
HIA 0.674
CACO-2 -4.916
Distribution
MDCK 0.0000178
BBB 0.323
PPB 0.920999
VDSS 1.328
Metabolism
FU 0.0644264
CYP1A2-inh 0.016
CYP1A2-sub 0.487
CYP2c19-inh 0.016
CYP2c19-sub 0.823
CYP2c9-inh 0.099
CYP2c9-sub 0.729
CYP2d6-inh 0.01
CYP2d6-sub 0.079
CYP3a4-inh 0.255
CYP3a4-sub 0.632
Excretion
CL 2.608
T12 0.022
Toxicity
hERG 0.034
Ames 0.007
ROA 0.996
SkinSen 0.037
Carcinogencity 0.903
EI 0.005
Respiratory 0.964
NR-Aromatase 0.944
Antiviral Prediction
Antiviral Yes
Prediction 0.88566
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.