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 CHEMBL507688


Physiochemical Properties
Molecular Weight 1079.28 nRot 15
Heavy Atom Molecular Weight 988.561 nRig 45
Exact Molecular Weight 1078.59 nRing 8
Solubility: LogS -1.901 nHRing 4
Solubility: LogP 0.047 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 4
No. of Carbon atom 53 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 166.165
nHD 14 BPOL 104.177
Medicinal Chemistry Properties
QED 0.065
Synth 6.827
Natural Product Likeliness 2.149
NR-PPAR-gamma 0.449
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.027
HIA 1
CACO-2 -5.985
Distribution
MDCK 0.000296931
BBB 0.128
PPB 0.624361
VDSS -0.329
Metabolism
FU 0.10689
CYP1A2-inh 0
CYP1A2-sub 0.03
CYP2c19-inh 0
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.067
CYP3a4-inh 0.002
CYP3a4-sub 0.002
Excretion
CL 0.185
T12 0.027
Toxicity
hERG 0.024
Ames 0.067
ROA 0.147
SkinSen 0.002
Carcinogencity 0.004
EI 0.001
Respiratory 0.04
NR-Aromatase 0.668
Antiviral Prediction
Antiviral Yes
Prediction 0.840986
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.