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 RETROFRACTAMIDE-A


Physiochemical Properties
Molecular Weight 327.424 nRot 8
Heavy Atom Molecular Weight 302.224 nRig 14
Exact Molecular Weight 327.183 nRing 2
Solubility: LogS -4.689 nHRing 1
Solubility: LogP 4.611 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 53.5758
nHD 1 BPOL 29.9902
Medicinal Chemistry Properties
QED 0.444
Synth 2.69
Natural Product Likeliness 0.844
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.026
HIA 0.002
CACO-2 -4.883
Distribution
MDCK 0.0000197
BBB 0.236
PPB 0.9824
VDSS 1.685
Metabolism
FU 0.0162109
CYP1A2-inh 0.962
CYP1A2-sub 0.362
CYP2c19-inh 0.944
CYP2c19-sub 0.67
CYP2c9-inh 0.743
CYP2c9-sub 0.929
CYP2d6-inh 0.87
CYP2d6-sub 0.91
CYP3a4-inh 0.93
CYP3a4-sub 0.216
Excretion
CL 13.023
T12 0.487
Toxicity
hERG 0.708
Ames 0.25
ROA 0.076
SkinSen 0.977
Carcinogencity 0.658
EI 0.171
Respiratory 0.968
NR-Aromatase 0.055
Antiviral Prediction
Antiviral Yes
Prediction 0.743911
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.