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 Diosbulbinoside F


Physiochemical Properties
Molecular Weight 538.546 nRot 5
Heavy Atom Molecular Weight 504.274 nRig 29
Exact Molecular Weight 538.205 nRing 5
Solubility: LogS -1.811 nHRing 3
Solubility: LogP -0.37 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 75.715
nHD 5 BPOL 44.525
Medicinal Chemistry Properties
QED 0.309
Synth 5.255
Natural Product Likeliness 2.551
NR-PPAR-gamma 0.843
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.993
HIA 0.875
CACO-2 -5.786
Distribution
MDCK 0.00013555
BBB 0.278
PPB 0.524363
VDSS 0.618
Metabolism
FU 0.353149
CYP1A2-inh 0.003
CYP1A2-sub 0.055
CYP2c19-inh 0.01
CYP2c19-sub 0.686
CYP2c9-inh 0.004
CYP2c9-sub 0.049
CYP2d6-inh 0.002
CYP2d6-sub 0.088
CYP3a4-inh 0.024
CYP3a4-sub 0.335
Excretion
CL 2.977
T12 0.235
Toxicity
hERG 0.025
Ames 0.053
ROA 0.94
SkinSen 0.033
Carcinogencity 0.388
EI 0.006
Respiratory 0.936
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.800087
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.