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 tyloindicine C


Physiochemical Properties
Molecular Weight 379.456 nRot 2
Heavy Atom Molecular Weight 354.256 nRig 25
Exact Molecular Weight 379.178 nRing 5
Solubility: LogS -3.605 nHRing 2
Solubility: LogP 4.113 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 59.3878
nHD 2 BPOL 30.2622
Medicinal Chemistry Properties
QED 0.642
Synth 3.603
Natural Product Likeliness 1.221
NR-PPAR-gamma 0.906
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.729
Pgp-sub 0.834
HIA 0.011
CACO-2 -5.141
Distribution
MDCK 0.000016
BBB 0.241
PPB 0.863985
VDSS 1.198
Metabolism
FU 0.0978778
CYP1A2-inh 0.776
CYP1A2-sub 0.971
CYP2c19-inh 0.061
CYP2c19-sub 0.791
CYP2c9-inh 0.024
CYP2c9-sub 0.616
CYP2d6-inh 0.878
CYP2d6-sub 0.855
CYP3a4-inh 0.054
CYP3a4-sub 0.777
Excretion
CL 13.205
T12 0.418
Toxicity
hERG 0.216
Ames 0.675
ROA 0.74
SkinSen 0.942
Carcinogencity 0.411
EI 0.047
Respiratory 0.952
NR-Aromatase 0.583
Antiviral Prediction
Antiviral Yes
Prediction 0.595691
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.