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 Angelicide


Physiochemical Properties
Molecular Weight 380.484 nRot 4
Heavy Atom Molecular Weight 352.26 nRig 25
Exact Molecular Weight 380.199 nRing 5
Solubility: LogS -5.306 nHRing 2
Solubility: LogP 5.812 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 61.9582
nHD 0 BPOL 33.2978
Medicinal Chemistry Properties
QED 0.708
Synth 5.47
Natural Product Likeliness 2.392
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.91
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.819
Distribution
MDCK 0.0000205
BBB 0.124
PPB 0.998214
VDSS 3.755
Metabolism
FU 0.0195635
CYP1A2-inh 0.297
CYP1A2-sub 0.873
CYP2c19-inh 0.68
CYP2c19-sub 0.784
CYP2c9-inh 0.86
CYP2c9-sub 0.929
CYP2d6-inh 0.306
CYP2d6-sub 0.773
CYP3a4-inh 0.715
CYP3a4-sub 0.264
Excretion
CL 9.023
T12 0.034
Toxicity
hERG 0.273
Ames 0.012
ROA 0.872
SkinSen 0.81
Carcinogencity 0.836
EI 0.008
Respiratory 0.964
NR-Aromatase 0.933
Antiviral Prediction
Antiviral Yes
Prediction 0.773063
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.