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 TERNATIN A2


Physiochemical Properties
Molecular Weight 1800.57 nRot 31
Heavy Atom Molecular Weight 1708.84 nRig 79
Exact Molecular Weight 1799.48 nRing 12
Solubility: LogS -1.738 nHRing 7
Solubility: LogP -0.95 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 6
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 218 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 127 No. of Aromatic Carbocycles 5
nHetero 46 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 91 No. of Saturated Hetero Cycles 6
No. of Carbon atom 81 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 34
No. of Oxygen atom 46 No. of Arom Bond 35
nHA 44 APOL 232.84
nHD 24 BPOL 125.144
Medicinal Chemistry Properties
QED 0.006
Synth 6.4
Natural Product Likeliness 0.701
NR-PPAR-gamma 0.989
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -7.072
Distribution
MDCK 0.000846348
BBB 0.374
PPB 0.727838
VDSS 0.083
Metabolism
FU 0.226943
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.034
CYP2c9-inh 0
CYP2c9-sub 0.265
CYP2d6-inh 0
CYP2d6-sub 0.085
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL -0.454
T12 0.148
Toxicity
hERG 0.006
Ames 0.073
ROA 0.01
SkinSen 0.001
Carcinogencity 0.302
EI 0
Respiratory 0
NR-Aromatase 0.221
Antiviral Prediction
Antiviral Yes
Prediction 0.814
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.