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 AMATAINE


Physiochemical Properties
Molecular Weight 716.879 nRot 2
Heavy Atom Molecular Weight 668.495 nRig 61
Exact Molecular Weight 716.357 nRing 15
Solubility: LogS -4.268 nHRing 11
Solubility: LogP 3.838 No. of Aliphatic Rings 13
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 101 No. of Aliphatic Hetero Cycles 11
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 9
No. of Carbon atom 43 No. of Saturated Rings 10
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 10 APOL 113.028
nHD 1 BPOL 63.4019
Medicinal Chemistry Properties
QED 0.416
Synth 6.505
Natural Product Likeliness 1.413
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.019
HIA 0.066
CACO-2 -5.397
Distribution
MDCK 0.0000301
BBB 0.71
PPB 0.663869
VDSS 2.619
Metabolism
FU 0.226235
CYP1A2-inh 0.004
CYP1A2-sub 0.966
CYP2c19-inh 0.023
CYP2c19-sub 0.974
CYP2c9-inh 0.058
CYP2c9-sub 0.053
CYP2d6-inh 0.403
CYP2d6-sub 0.864
CYP3a4-inh 0.745
CYP3a4-sub 0.946
Excretion
CL 11.345
T12 0.005
Toxicity
hERG 0.718
Ames 0.07
ROA 1
SkinSen 0.013
Carcinogencity 0.982
EI 0.007
Respiratory 0.922
NR-Aromatase 0.727
Antiviral Prediction
Antiviral Yes
Prediction 0.887892
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.