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 Xylan


Physiochemical Properties
Molecular Weight 574.529 nRot 8
Heavy Atom Molecular Weight 536.225 nRig 24
Exact Molecular Weight 574.211 nRing 4
Solubility: LogS 0.215 nHRing 4
Solubility: LogP -3.59 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 4
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 75.7121
nHD 8 BPOL 53.7459
Medicinal Chemistry Properties
QED 0.134
Synth 5.109
Natural Product Likeliness 0.81
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0.929
HIA 0.999
CACO-2 -6.284
Distribution
MDCK 0.000259495
BBB 0.337
PPB 0.079528
VDSS -0.002
Metabolism
FU 0.60891
CYP1A2-inh 0
CYP1A2-sub 0.033
CYP2c19-inh 0.003
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.023
CYP2d6-inh 0
CYP2d6-sub 0.085
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 0.701
T12 0.222
Toxicity
hERG 0.171
Ames 0.131
ROA 0.25
SkinSen 0.031
Carcinogencity 0.057
EI 0.01
Respiratory 0.008
NR-Aromatase 0.427
Antiviral Prediction
Antiviral Yes
Prediction 0.652001
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.