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 BETA-PELTATIN


Physiochemical Properties
Molecular Weight 414.41 nRot 4
Heavy Atom Molecular Weight 392.234 nRig 26
Exact Molecular Weight 414.131 nRing 5
Solubility: LogS -4.319 nHRing 2
Solubility: LogP 2.665 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 57.8254
nHD 1 BPOL 33.3546
Medicinal Chemistry Properties
QED 0.764
Synth 3.784
Natural Product Likeliness 1.711
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.232
Pgp-sub 0
HIA 0.002
CACO-2 -4.76
Distribution
MDCK 0.0000224
BBB 0.016
PPB 0.970905
VDSS 0.948
Metabolism
FU 0.0387967
CYP1A2-inh 0.069
CYP1A2-sub 0.978
CYP2c19-inh 0.624
CYP2c19-sub 0.899
CYP2c9-inh 0.405
CYP2c9-sub 0.849
CYP2d6-inh 0.239
CYP2d6-sub 0.752
CYP3a4-inh 0.906
CYP3a4-sub 0.918
Excretion
CL 14.22
T12 0.216
Toxicity
hERG 0.04
Ames 0.041
ROA 0.186
SkinSen 0.25
Carcinogencity 0.218
EI 0.151
Respiratory 0.53
NR-Aromatase 0.455
Antiviral Prediction
Antiviral Yes
Prediction 0.870594
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.