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 THALICARPINE


Physiochemical Properties
Molecular Weight 696.841 nRot 11
Heavy Atom Molecular Weight 648.457 nRig 37
Exact Molecular Weight 696.341 nRing 7
Solubility: LogS -4.018 nHRing 2
Solubility: LogP 5.137 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 99 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 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 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 10 APOL 109.092
nHD 0 BPOL 65.4619
Medicinal Chemistry Properties
QED 0.163
Synth 3.963
Natural Product Likeliness 0.965
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.021
HIA 0.005
CACO-2 -6.028
Distribution
MDCK 0.0000332
BBB 0.077
PPB 0.485562
VDSS 1.272
Metabolism
FU 0.391128
CYP1A2-inh 0.017
CYP1A2-sub 0.989
CYP2c19-inh 0.032
CYP2c19-sub 0.98
CYP2c9-inh 0.003
CYP2c9-sub 0.8
CYP2d6-inh 0
CYP2d6-sub 0.974
CYP3a4-inh 0.083
CYP3a4-sub 0.964
Excretion
CL 8.353
T12 0.255
Toxicity
hERG 0.952
Ames 0.053
ROA 0.183
SkinSen 0.277
Carcinogencity 0.01
EI 0.003
Respiratory 0.631
NR-Aromatase 0.439
Antiviral Prediction
Antiviral Yes
Prediction 0.955098
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.