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 puberanine


Physiochemical Properties
Molecular Weight 600.709 nRot 7
Heavy Atom Molecular Weight 556.357 nRig 32
Exact Molecular Weight 600.305 nRing 7
Solubility: LogS -3.661 nHRing 1
Solubility: LogP 1.767 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 92.1969
nHD 4 BPOL 55.1011
Medicinal Chemistry Properties
QED 0.338
Synth 7.25
Natural Product Likeliness 2.191
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.832
Pgp-sub 0.999
HIA 0.924
CACO-2 -5.743
Distribution
MDCK 0.0000441
BBB 0.178
PPB 0.245337
VDSS 0.802
Metabolism
FU 0.480798
CYP1A2-inh 0.006
CYP1A2-sub 0.977
CYP2c19-inh 0.007
CYP2c19-sub 0.358
CYP2c9-inh 0.004
CYP2c9-sub 0.01
CYP2d6-inh 0.005
CYP2d6-sub 0.196
CYP3a4-inh 0.073
CYP3a4-sub 0.607
Excretion
CL 3.864
T12 0.216
Toxicity
hERG 0.157
Ames 0.045
ROA 0.073
SkinSen 0.619
Carcinogencity 0.568
EI 0.013
Respiratory 0.994
NR-Aromatase 0.861
Antiviral Prediction
Antiviral Yes
Prediction 0.862953
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.