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 ARCTINOL-B


Physiochemical Properties
Molecular Weight 264.371 nRot 3
Heavy Atom Molecular Weight 252.275 nRig 11
Exact Molecular Weight 264.028 nRing 2
Solubility: LogS -3.754 nHRing 2
Solubility: LogP 3.559 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 4 APOL 37.1155
nHD 2 BPOL 16.9585
Medicinal Chemistry Properties
QED 0.837
Synth 3.515
Natural Product Likeliness 1.408
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.017
CACO-2 -4.473
Distribution
MDCK 0.0000136
BBB 0.007
PPB 0.992266
VDSS 1.164
Metabolism
FU 0.0152798
CYP1A2-inh 0.966
CYP1A2-sub 0.439
CYP2c19-inh 0.915
CYP2c19-sub 0.338
CYP2c9-inh 0.913
CYP2c9-sub 0.849
CYP2d6-inh 0.141
CYP2d6-sub 0.622
CYP3a4-inh 0.612
CYP3a4-sub 0.532
Excretion
CL 1.752
T12 0.018
Toxicity
hERG 0.006
Ames 0.124
ROA 0.123
SkinSen 0.151
Carcinogencity 0.748
EI 0.274
Respiratory 0.637
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.753888
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.