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 Cubenene


Physiochemical Properties
Molecular Weight 770.998 nRot 10
Heavy Atom Molecular Weight 700.438 nRig 22
Exact Molecular Weight 770.482 nRing 6
Solubility: LogS -5.056 nHRing 2
Solubility: LogP 3.191 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 125.572
nHD 9 BPOL 77.1685
Medicinal Chemistry Properties
QED 0.662
Synth 3.22
Natural Product Likeliness 1.177
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0
HIA 0.001
CACO-2 -4.817
Distribution
MDCK 0.0000323
BBB 0.131
PPB 0.956711
VDSS 0.949
Metabolism
FU 0.0360281
CYP1A2-inh 0.839
CYP1A2-sub 0.916
CYP2c19-inh 0.947
CYP2c19-sub 0.896
CYP2c9-inh 0.864
CYP2c9-sub 0.881
CYP2d6-inh 0.881
CYP2d6-sub 0.931
CYP3a4-inh 0.977
CYP3a4-sub 0.909
Excretion
CL 12.661
T12 0.455
Toxicity
hERG 0.256
Ames 0.077
ROA 0.007
SkinSen 0.847
Carcinogencity 0.733
EI 0.098
Respiratory 0.227
NR-Aromatase 0.455
Antiviral Prediction
Antiviral Yes
Prediction 0.84824
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.