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 NOR-RUBROFUSARIN


Physiochemical Properties
Molecular Weight 258.229 nRot 0
Heavy Atom Molecular Weight 248.149 nRig 17
Exact Molecular Weight 258.053 nRing 3
Solubility: LogS -3.34 nHRing 1
Solubility: LogP 2.81 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 34.0579
nHD 3 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.538
Synth 2.696
Natural Product Likeliness 1.984
NR-PPAR-gamma 0.969
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.425
HIA 0.05
CACO-2 -4.964
Distribution
MDCK 0.00000675
BBB 0.009
PPB 0.939618
VDSS 0.637
Metabolism
FU 0.100754
CYP1A2-inh 0.984
CYP1A2-sub 0.882
CYP2c19-inh 0.12
CYP2c19-sub 0.062
CYP2c9-inh 0.61
CYP2c9-sub 0.883
CYP2d6-inh 0.731
CYP2d6-sub 0.42
CYP3a4-inh 0.283
CYP3a4-sub 0.108
Excretion
CL 6.142
T12 0.847
Toxicity
hERG 0.014
Ames 0.452
ROA 0.057
SkinSen 0.929
Carcinogencity 0.049
EI 0.936
Respiratory 0.294
NR-Aromatase 0.353
Antiviral Prediction
Antiviral Yes
Prediction 0.626694
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.