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 ARCTIC-ACID-B


Physiochemical Properties
Molecular Weight 276.338 nRot 3
Heavy Atom Molecular Weight 268.274 nRig 13
Exact Molecular Weight 275.991 nRing 2
Solubility: LogS -3.969 nHRing 2
Solubility: LogP 3.82 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 3 No. of Arom Bond 10
nHA 4 APOL 35.2503
nHD 1 BPOL 14.6817
Medicinal Chemistry Properties
QED 0.532
Synth 2.933
Natural Product Likeliness 0.938
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.036
CACO-2 -4.517
Distribution
MDCK 0.000012
BBB 0.001
PPB 1.01407
VDSS 0.314
Metabolism
FU 0.0134646
CYP1A2-inh 0.934
CYP1A2-sub 0.121
CYP2c19-inh 0.77
CYP2c19-sub 0.059
CYP2c9-inh 0.756
CYP2c9-sub 0.778
CYP2d6-inh 0.215
CYP2d6-sub 0.296
CYP3a4-inh 0.274
CYP3a4-sub 0.165
Excretion
CL 0.828
T12 0.013
Toxicity
hERG 0.008
Ames 0.037
ROA 0.038
SkinSen 0.885
Carcinogencity 0.642
EI 0.8
Respiratory 0.417
NR-Aromatase 0.709
Antiviral Prediction
Antiviral Yes
Prediction 0.647268
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.