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 Axerophthene


Physiochemical Properties
Molecular Weight 270.46 nRot 4
Heavy Atom Molecular Weight 240.22 nRig 10
Exact Molecular Weight 270.235 nRing 1
Solubility: LogS -5.718 nHRing 0
Solubility: LogP 4.992 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 53.4038
nHD 0 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.509
Synth 3.202
Natural Product Likeliness 2.551
NR-PPAR-gamma 0.933
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.023
Pgp-sub 0
HIA 0.004
CACO-2 -4.792
Distribution
MDCK 0.0000145
BBB 0.038
PPB 0.994498
VDSS 1.969
Metabolism
FU 0.0297708
CYP1A2-inh 0.807
CYP1A2-sub 0.965
CYP2c19-inh 0.775
CYP2c19-sub 0.935
CYP2c9-inh 0.611
CYP2c9-sub 0.995
CYP2d6-inh 0.969
CYP2d6-sub 0.958
CYP3a4-inh 0.811
CYP3a4-sub 0.41
Excretion
CL 2.055
T12 0.157
Toxicity
hERG 0.007
Ames 0.02
ROA 0.032
SkinSen 0.484
Carcinogencity 0.141
EI 0.944
Respiratory 0.773
NR-Aromatase 0.364
Antiviral Prediction
Antiviral Yes
Prediction 0.642018
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.