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 Aspergillin


Physiochemical Properties
Molecular Weight 326.399 nRot 1
Heavy Atom Molecular Weight 312.287 nRig 20
Exact Molecular Weight 326.039 nRing 5
Solubility: LogS -3.803 nHRing 4
Solubility: LogP -0.441 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 4
No. of Carbon atom 13 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 6 APOL 42.2531
nHD 2 BPOL 21.6609
Medicinal Chemistry Properties
QED 0.644
Synth 6.325
Natural Product Likeliness 3.228
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.525
CACO-2 -4.935
Distribution
MDCK 0.00002
BBB 0.21
PPB 0.288825
VDSS 0.502
Metabolism
FU 0.622136
CYP1A2-inh 0.01
CYP1A2-sub 0.113
CYP2c19-inh 0.429
CYP2c19-sub 0.915
CYP2c9-inh 0.737
CYP2c9-sub 0.268
CYP2d6-inh 0.002
CYP2d6-sub 0.095
CYP3a4-inh 0.084
CYP3a4-sub 0.974
Excretion
CL 5.614
T12 0.161
Toxicity
hERG 0.005
Ames 0.02
ROA 0.872
SkinSen 0.483
Carcinogencity 0.844
EI 0.006
Respiratory 0.578
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.758613
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.