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 TAXUSPINE-S


Physiochemical Properties
Molecular Weight 712.745 nRot 8
Heavy Atom Molecular Weight 668.393 nRig 34
Exact Molecular Weight 712.273 nRing 5
Solubility: LogS -4.007 nHRing 1
Solubility: LogP 2.117 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 95 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 102.357
nHD 2 BPOL 59.7651
Medicinal Chemistry Properties
QED 0.172
Synth 6.516
Natural Product Likeliness 2.357
NR-PPAR-gamma 0.519
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.458
HIA 0.975
CACO-2 -5.331
Distribution
MDCK 0.000120189
BBB 0.814
PPB 0.365443
VDSS 0.928
Metabolism
FU 0.3775
CYP1A2-inh 0.009
CYP1A2-sub 0.032
CYP2c19-inh 0.016
CYP2c19-sub 0.128
CYP2c9-inh 0.047
CYP2c9-sub 0.017
CYP2d6-inh 0.091
CYP2d6-sub 0.049
CYP3a4-inh 0.44
CYP3a4-sub 0.597
Excretion
CL 2.489
T12 0.04
Toxicity
hERG 0.013
Ames 0.02
ROA 0.972
SkinSen 0.015
Carcinogencity 0.158
EI 0.005
Respiratory 0.784
NR-Aromatase 0.201
Antiviral Prediction
Antiviral Yes
Prediction 0.908866
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.