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 Pterocarpdiolone


Physiochemical Properties
Molecular Weight 254.37 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 12
Exact Molecular Weight 254.188 nRing 2
Solubility: LogS -1.538 nHRing 0
Solubility: LogP 1.631 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 44.7926
nHD 2 BPOL 26.9514
Medicinal Chemistry Properties
QED 0.755
Synth 4.323
Natural Product Likeliness 2.636
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.771
Distribution
MDCK 0.0000144
BBB 0.889
PPB 0.545608
VDSS 0.701
Metabolism
FU 0.461934
CYP1A2-inh 0.011
CYP1A2-sub 0.304
CYP2c19-inh 0.021
CYP2c19-sub 0.829
CYP2c9-inh 0.06
CYP2c9-sub 0.21
CYP2d6-inh 0.005
CYP2d6-sub 0.124
CYP3a4-inh 0.053
CYP3a4-sub 0.24
Excretion
CL 5.386
T12 0.748
Toxicity
hERG 0.014
Ames 0.004
ROA 0.007
SkinSen 0.229
Carcinogencity 0.045
EI 0.869
Respiratory 0.023
NR-Aromatase 0.049
Antiviral Prediction
Antiviral Yes
Prediction 0.89282
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.