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 Nonacos-1-en-4-one


Physiochemical Properties
Molecular Weight 420.766 nRot 26
Heavy Atom Molecular Weight 364.318 nRig 23
Exact Molecular Weight 420.433 nRing 0
Solubility: LogS -2.263 nHRing 0
Solubility: LogP 3.418 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 86.5724
nHD 0 BPOL 57.0476
Medicinal Chemistry Properties
QED 0.87
Synth 3.876
Natural Product Likeliness 1.386
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.07
Pgp-sub 0.941
HIA 0.008
CACO-2 -4.736
Distribution
MDCK 0.0000171
BBB 0.988
PPB 0.777071
VDSS 4.084
Metabolism
FU 0.231566
CYP1A2-inh 0.088
CYP1A2-sub 0.726
CYP2c19-inh 0.104
CYP2c19-sub 0.937
CYP2c9-inh 0.025
CYP2c9-sub 0.1
CYP2d6-inh 0.973
CYP2d6-sub 0.846
CYP3a4-inh 0.247
CYP3a4-sub 0.883
Excretion
CL 14.355
T12 0.131
Toxicity
hERG 0.527
Ames 0.198
ROA 0.323
SkinSen 0.059
Carcinogencity 0.362
EI 0.011
Respiratory 0.805
NR-Aromatase 0.917
Antiviral Prediction
Antiviral No
Prediction 0.684931
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.