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 Thienylethanal


Physiochemical Properties
Molecular Weight 126.18 nRot 2
Heavy Atom Molecular Weight 120.132 nRig 6
Exact Molecular Weight 126.014 nRing 1
Solubility: LogS -0.762 nHRing 1
Solubility: LogP 0.875 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 2 APOL 17.7228
nHD 0 BPOL 9.34724
Medicinal Chemistry Properties
QED 0.549
Synth 2.616
Natural Product Likeliness -1.213
NR-PPAR-gamma 0.495
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -4.188
Distribution
MDCK 0.0000541
BBB 0.774
PPB 0.428806
VDSS 1.193
Metabolism
FU 0.650286
CYP1A2-inh 0.801
CYP1A2-sub 0.759
CYP2c19-inh 0.26
CYP2c19-sub 0.271
CYP2c9-inh 0.03
CYP2c9-sub 0.244
CYP2d6-inh 0.856
CYP2d6-sub 0.827
CYP3a4-inh 0.026
CYP3a4-sub 0.278
Excretion
CL 7.91
T12 0.676
Toxicity
hERG 0.079
Ames 0.914
ROA 0.064
SkinSen 0.956
Carcinogencity 0.098
EI 0.992
Respiratory 0.978
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.913075
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.