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 Diethyl adipate


Physiochemical Properties
Molecular Weight 202.25 nRot 7
Heavy Atom Molecular Weight 184.106 nRig 2
Exact Molecular Weight 202.121 nRing 0
Solubility: LogS -1.928 nHRing 0
Solubility: LogP 2.059 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 31.9103
nHD 0 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.465
Synth 1.687
Natural Product Likeliness -0.005
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.979
Pgp-sub 0
HIA 0.002
CACO-2 -4.434
Distribution
MDCK 0.0000781
BBB 0.895
PPB 0.540345
VDSS 0.408
Metabolism
FU 0.532357
CYP1A2-inh 0.979
CYP1A2-sub 0.316
CYP2c19-inh 0.892
CYP2c19-sub 0.317
CYP2c9-inh 0.475
CYP2c9-sub 0.386
CYP2d6-inh 0.041
CYP2d6-sub 0.101
CYP3a4-inh 0.092
CYP3a4-sub 0.268
Excretion
CL 10.593
T12 0.891
Toxicity
hERG 0.083
Ames 0.012
ROA 0.007
SkinSen 0.826
Carcinogencity 0.107
EI 0.947
Respiratory 0.034
NR-Aromatase 0.043
Antiviral Prediction
Antiviral No
Prediction 0.873474
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.