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 RUGOSINONE


Physiochemical Properties
Molecular Weight 353.33 nRot 4
Heavy Atom Molecular Weight 338.21 nRig 22
Exact Molecular Weight 353.09 nRing 4
Solubility: LogS -4.456 nHRing 2
Solubility: LogP 3.083 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 7 APOL 47.6439
nHD 1 BPOL 24.0001
Medicinal Chemistry Properties
QED 0.722
Synth 2.506
Natural Product Likeliness 0.553
NR-PPAR-gamma 0.155
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.067
Pgp-sub 0
HIA 0.003
CACO-2 -4.835
Distribution
MDCK 0.0000308
BBB 0.08
PPB 0.970523
VDSS 0.617
Metabolism
FU 0.0413171
CYP1A2-inh 0.929
CYP1A2-sub 0.79
CYP2c19-inh 0.89
CYP2c19-sub 0.256
CYP2c9-inh 0.778
CYP2c9-sub 0.842
CYP2d6-inh 0.744
CYP2d6-sub 0.851
CYP3a4-inh 0.889
CYP3a4-sub 0.245
Excretion
CL 14.559
T12 0.323
Toxicity
hERG 0.089
Ames 0.894
ROA 0.257
SkinSen 0.258
Carcinogencity 0.936
EI 0.073
Respiratory 0.905
NR-Aromatase 0.753
Antiviral Prediction
Antiviral Yes
Prediction 0.830804
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.