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 Acemannan


Physiochemical Properties
Molecular Weight 1691.48 nRot 32
Heavy Atom Molecular Weight 1590.68 nRig 17
Exact Molecular Weight 1690.54 nRing 8
Solubility: LogS -1.541 nHRing 8
Solubility: LogP 3.133 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 216 No. of Aliphatic Hetero Cycles 8
No. of Heavy Atom 116 No. of Aromatic Carbocycles 0
nHetero 50 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 8
No. of Carbon atom 66 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 49 No. of Arom Bond 0
nHA 49 APOL 217.297
nHD 16 BPOL 151.235
Medicinal Chemistry Properties
QED 0.446
Synth 4.188
Natural Product Likeliness 1.977
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.52
Pgp-sub 0.883
HIA 0.075
CACO-2 -4.803
Distribution
MDCK 0.0000152
BBB 0.034
PPB 0.961308
VDSS 0.752
Metabolism
FU 0.0176304
CYP1A2-inh 0.034
CYP1A2-sub 0.871
CYP2c19-inh 0.02
CYP2c19-sub 0.734
CYP2c9-inh 0.134
CYP2c9-sub 0.927
CYP2d6-inh 0.015
CYP2d6-sub 0.139
CYP3a4-inh 0.581
CYP3a4-sub 0.683
Excretion
CL 9.478
T12 0.202
Toxicity
hERG 0.019
Ames 0.019
ROA 0.823
SkinSen 0.276
Carcinogencity 0.166
EI 0.663
Respiratory 0.427
NR-Aromatase 0.256
Antiviral Prediction
Antiviral Yes
Prediction 0.794698
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.