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 Kokoononol


Physiochemical Properties
Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.18 nHRing 0
Solubility: LogP 3.974 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 84.5121
nHD 1 BPOL 49.8899
Medicinal Chemistry Properties
QED 0.483
Synth 5.135
Natural Product Likeliness 3.002
NR-PPAR-gamma 0.076
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.261
Pgp-sub 0
HIA 0.066
CACO-2 -5.309
Distribution
MDCK 0.00000999
BBB 0.936
PPB 0.921609
VDSS 0.984
Metabolism
FU 0.0216967
CYP1A2-inh 0.017
CYP1A2-sub 0.544
CYP2c19-inh 0.036
CYP2c19-sub 0.955
CYP2c9-inh 0.127
CYP2c9-sub 0.103
CYP2d6-inh 0.015
CYP2d6-sub 0.319
CYP3a4-inh 0.757
CYP3a4-sub 0.685
Excretion
CL 15.877
T12 0.235
Toxicity
hERG 0.026
Ames 0.019
ROA 0.394
SkinSen 0.035
Carcinogencity 0.2
EI 0.017
Respiratory 0.968
NR-Aromatase 0.839
Antiviral Prediction
Antiviral No
Prediction 0.742222
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.