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 Esters


Physiochemical Properties
Molecular Weight 414.674 nRot 7
Heavy Atom Molecular Weight 368.306 nRig 21
Exact Molecular Weight 414.35 nRing 4
Solubility: LogS -7.105 nHRing 0
Solubility: LogP 7.605 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 79.0365
nHD 0 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.317
Synth 4.39
Natural Product Likeliness 2.383
NR-PPAR-gamma 0.159
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.056
Pgp-sub 0
HIA 0.003
CACO-2 -4.643
Distribution
MDCK 0.0000153
BBB 0.921
PPB 0.981547
VDSS 2.741
Metabolism
FU 0.0176419
CYP1A2-inh 0.048
CYP1A2-sub 0.278
CYP2c19-inh 0.124
CYP2c19-sub 0.906
CYP2c9-inh 0.111
CYP2c9-sub 0.669
CYP2d6-inh 0.019
CYP2d6-sub 0.338
CYP3a4-inh 0.289
CYP3a4-sub 0.35
Excretion
CL 9.858
T12 0.017
Toxicity
hERG 0.02
Ames 0.01
ROA 0.018
SkinSen 0.34
Carcinogencity 0.262
EI 0.01
Respiratory 0.86
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.648255
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.