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 Acridine orange


Physiochemical Properties
Molecular Weight 265.36 nRot 2
Heavy Atom Molecular Weight 246.208 nRig 16
Exact Molecular Weight 265.158 nRing 3
Solubility: LogS -3.103 nHRing 1
Solubility: LogP 4.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 14
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 3 APOL 44.3591
nHD 0 BPOL 23.6209
Medicinal Chemistry Properties
QED 0.661
Synth 2.163
Natural Product Likeliness -0.682
NR-PPAR-gamma 0.134
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.798
Pgp-sub 0.997
HIA 0.012
CACO-2 -4.599
Distribution
MDCK 0.000026
BBB 0.854
PPB 0.928189
VDSS 1.195
Metabolism
FU 0.0519311
CYP1A2-inh 0.992
CYP1A2-sub 0.874
CYP2c19-inh 0.449
CYP2c19-sub 0.436
CYP2c9-inh 0.298
CYP2c9-sub 0.469
CYP2d6-inh 0.718
CYP2d6-sub 0.909
CYP3a4-inh 0.74
CYP3a4-sub 0.206
Excretion
CL 6.052
T12 0.265
Toxicity
hERG 0.371
Ames 0.905
ROA 0.295
SkinSen 0.919
Carcinogencity 0.932
EI 0.98
Respiratory 0.949
NR-Aromatase 0.849
Antiviral Prediction
Antiviral Yes
Prediction 0.740273
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.