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 Anogeissusin B


Physiochemical Properties
Molecular Weight 962.643 nRot 1
Heavy Atom Molecular Weight 936.435 nRig 59
Exact Molecular Weight 962.066 nRing 10
Solubility: LogS -5.305 nHRing 5
Solubility: LogP 1.524 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 69 No. of Aromatic Carbocycles 5
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 27 No. of Arom Bond 30
nHA 26 APOL 109.131
nHD 16 BPOL 39.9714
Medicinal Chemistry Properties
QED 0.048
Synth 7.175
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.048
Pgp-sub 0.001
HIA 1
CACO-2 -7.13
Distribution
MDCK 0.00000248
BBB 0
PPB 0.869648
VDSS 0.259
Metabolism
FU 0.784576
CYP1A2-inh 0.015
CYP1A2-sub 0.005
CYP2c19-inh 0.004
CYP2c19-sub 0.018
CYP2c9-inh 0.26
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 2.517
T12 0.947
Toxicity
hERG 0.011
Ames 0.046
ROA 0
SkinSen 0.935
Carcinogencity 0.004
EI 0.908
Respiratory 0
NR-Aromatase 0.169
Antiviral Prediction
Antiviral Yes
Prediction 0.662599
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.