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 Nonacosan-10-one


Physiochemical Properties
Molecular Weight 422.782 nRot 26
Heavy Atom Molecular Weight 364.318 nRig 6
Exact Molecular Weight 422.449 nRing 0
Solubility: LogS 0.688 nHRing 0
Solubility: LogP 1.113 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 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 58 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 87.906
nHD 0 BPOL 59.054
Medicinal Chemistry Properties
QED 0.562
Synth 2.265
Natural Product Likeliness -1.109
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 0.004
CACO-2 -4.433
Distribution
MDCK 0.0000296
BBB 0.846
PPB 0.401953
VDSS 1.815
Metabolism
FU 0.605604
CYP1A2-inh 0.559
CYP1A2-sub 0.796
CYP2c19-inh 0.032
CYP2c19-sub 0.732
CYP2c9-inh 0.005
CYP2c9-sub 0.551
CYP2d6-inh 0.007
CYP2d6-sub 0.765
CYP3a4-inh 0.01
CYP3a4-sub 0.276
Excretion
CL 8.399
T12 0.408
Toxicity
hERG 0.014
Ames 0.008
ROA 0.139
SkinSen 0.766
Carcinogencity 0.384
EI 0.985
Respiratory 0.635
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.706931
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.