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 Abrectorin


Physiochemical Properties
Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.93 nHRing 1
Solubility: LogP 3.11 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.772
Synth 2.233
Natural Product Likeliness 0.844
NR-PPAR-gamma 0.507
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.835
HIA 0.024
CACO-2 -4.818
Distribution
MDCK 0.0000169
BBB 0.016
PPB 0.930487
VDSS 0.615
Metabolism
FU 0.0957255
CYP1A2-inh 0.944
CYP1A2-sub 0.953
CYP2c19-inh 0.608
CYP2c19-sub 0.076
CYP2c9-inh 0.611
CYP2c9-sub 0.865
CYP2d6-inh 0.454
CYP2d6-sub 0.919
CYP3a4-inh 0.765
CYP3a4-sub 0.325
Excretion
CL 6.967
T12 0.75
Toxicity
hERG 0.033
Ames 0.489
ROA 0.063
SkinSen 0.831
Carcinogencity 0.1
EI 0.907
Respiratory 0.635
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.861007
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.