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 Cytotoxic


Physiochemical Properties
Molecular Weight 683.289 nRot 12
Heavy Atom Molecular Weight 635.913 nRig 29
Exact Molecular Weight 682.317 nRing 4
Solubility: LogS -5.903 nHRing 1
Solubility: LogP 8.282 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 96 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 47 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 6 APOL 108.199
nHD 1 BPOL 56.0167
Medicinal Chemistry Properties
QED 0.089
Synth 3.369
Natural Product Likeliness 0.332
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.328
HIA 0.006
CACO-2 -5.389
Distribution
MDCK 0.0000223
BBB 0.017
PPB 1.00957
VDSS 0.955
Metabolism
FU 0.0102655
CYP1A2-inh 0.233
CYP1A2-sub 0.965
CYP2c19-inh 0.892
CYP2c19-sub 0.915
CYP2c9-inh 0.939
CYP2c9-sub 0.947
CYP2d6-inh 0.954
CYP2d6-sub 0.918
CYP3a4-inh 0.963
CYP3a4-sub 0.924
Excretion
CL 1.786
T12 0.125
Toxicity
hERG 0.656
Ames 0.915
ROA 0.195
SkinSen 0.93
Carcinogencity 0.325
EI 0.005
Respiratory 0.684
NR-Aromatase 0.882
Antiviral Prediction
Antiviral Yes
Prediction 0.787066
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.