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 Undulatine


Physiochemical Properties
Molecular Weight 331.368 nRot 2
Heavy Atom Molecular Weight 310.2 nRig 25
Exact Molecular Weight 331.142 nRing 6
Solubility: LogS -2.866 nHRing 4
Solubility: LogP 1.656 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 49.1727
nHD 0 BPOL 31.4573
Medicinal Chemistry Properties
QED 0.765
Synth 5.24
Natural Product Likeliness 2.636
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.73
HIA 0.002
CACO-2 -5.059
Distribution
MDCK 0.0000293
BBB 0.995
PPB 0.307051
VDSS 1.813
Metabolism
FU 0.506724
CYP1A2-inh 0.131
CYP1A2-sub 0.899
CYP2c19-inh 0.05
CYP2c19-sub 0.865
CYP2c9-inh 0.019
CYP2c9-sub 0.408
CYP2d6-inh 0.796
CYP2d6-sub 0.767
CYP3a4-inh 0.829
CYP3a4-sub 0.798
Excretion
CL 14.673
T12 0.536
Toxicity
hERG 0.483
Ames 0.117
ROA 0.719
SkinSen 0.115
Carcinogencity 0.716
EI 0.011
Respiratory 0.955
NR-Aromatase 0.298
Antiviral Prediction
Antiviral Yes
Prediction 0.619958
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.