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 N-Ethylpyrrole


Physiochemical Properties
Molecular Weight 95.145 nRot 1
Heavy Atom Molecular Weight 86.073 nRig 5
Exact Molecular Weight 95.0735 nRing 1
Solubility: LogS -1.059 nHRing 1
Solubility: LogP 1.675 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 17.1211
nHD 0 BPOL 10.7389
Medicinal Chemistry Properties
QED 0.498
Synth 2.499
Natural Product Likeliness -1.094
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.157
HIA 0.007
CACO-2 -4.118
Distribution
MDCK 0.0000365
BBB 0.477
PPB 0.0858485
VDSS 2.429
Metabolism
FU 0.854024
CYP1A2-inh 0.928
CYP1A2-sub 0.647
CYP2c19-inh 0.414
CYP2c19-sub 0.132
CYP2c9-inh 0.032
CYP2c9-sub 0.069
CYP2d6-inh 0.211
CYP2d6-sub 0.128
CYP3a4-inh 0.022
CYP3a4-sub 0.264
Excretion
CL 13.319
T12 0.885
Toxicity
hERG 0.03
Ames 0.719
ROA 0.394
SkinSen 0.851
Carcinogencity 0.882
EI 0.989
Respiratory 0.114
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.936575
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.