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 DEOXYPODOPHYLLOTOXIN


Physiochemical Properties
Molecular Weight 398.411 nRot 4
Heavy Atom Molecular Weight 376.235 nRig 26
Exact Molecular Weight 398.137 nRing 5
Solubility: LogS -4.853 nHRing 2
Solubility: LogP 2.965 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 57.0234
nHD 0 BPOL 33.3546
Medicinal Chemistry Properties
QED 0.733
Synth 3.554
Natural Product Likeliness 1.478
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.968
Pgp-sub 0
HIA 0.001
CACO-2 -4.884
Distribution
MDCK 0.0000369
BBB 0.043
PPB 0.963423
VDSS 1.673
Metabolism
FU 0.0300645
CYP1A2-inh 0.105
CYP1A2-sub 0.975
CYP2c19-inh 0.891
CYP2c19-sub 0.911
CYP2c9-inh 0.601
CYP2c9-sub 0.864
CYP2d6-inh 0.247
CYP2d6-sub 0.904
CYP3a4-inh 0.949
CYP3a4-sub 0.924
Excretion
CL 12.93
T12 0.136
Toxicity
hERG 0.07
Ames 0.139
ROA 0.082
SkinSen 0.108
Carcinogencity 0.522
EI 0.065
Respiratory 0.627
NR-Aromatase 0.4
Antiviral Prediction
Antiviral Yes
Prediction 0.726825
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.