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 Cyclododecanone


Physiochemical Properties
Molecular Weight 182.307 nRot 0
Heavy Atom Molecular Weight 160.131 nRig 8
Exact Molecular Weight 182.167 nRing 1
Solubility: LogS -4.294 nHRing 0
Solubility: LogP 3.992 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 35.5114
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.72
Synth 4.412
Natural Product Likeliness 2.666
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.364
Distribution
MDCK 0.000018
BBB 0.986
PPB 0.870411
VDSS 1.404
Metabolism
FU 0.107869
CYP1A2-inh 0.085
CYP1A2-sub 0.603
CYP2c19-inh 0.052
CYP2c19-sub 0.937
CYP2c9-inh 0.099
CYP2c9-sub 0.417
CYP2d6-inh 0.02
CYP2d6-sub 0.611
CYP3a4-inh 0.546
CYP3a4-sub 0.48
Excretion
CL 7.652
T12 0.069
Toxicity
hERG 0.021
Ames 0.012
ROA 0.077
SkinSen 0.042
Carcinogencity 0.038
EI 0.145
Respiratory 0.319
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.51522
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.