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 RETRONECINE


Physiochemical Properties
Molecular Weight 155.197 nRot 1
Heavy Atom Molecular Weight 142.093 nRig 9
Exact Molecular Weight 155.095 nRing 2
Solubility: LogS -0.453 nHRing 2
Solubility: LogP -0.614 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 24.7323
nHD 2 BPOL 14.7517
Medicinal Chemistry Properties
QED 0.495
Synth 3.91
Natural Product Likeliness 2.585
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.039
CACO-2 -4.888
Distribution
MDCK 0.000468368
BBB 0.482
PPB 0.139355
VDSS 0.816
Metabolism
FU 0.884792
CYP1A2-inh 0.033
CYP1A2-sub 0.088
CYP2c19-inh 0.019
CYP2c19-sub 0.52
CYP2c9-inh 0.002
CYP2c9-sub 0.096
CYP2d6-inh 0.009
CYP2d6-sub 0.611
CYP3a4-inh 0.001
CYP3a4-sub 0.151
Excretion
CL 5.831
T12 0.789
Toxicity
hERG 0.015
Ames 0.048
ROA 0.951
SkinSen 0.174
Carcinogencity 0.932
EI 0.23
Respiratory 0.901
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.936373
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.