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 Umtatin


Physiochemical Properties
Molecular Weight 274.272 nRot 2
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 274.084 nRing 3
Solubility: LogS -2.996 nHRing 2
Solubility: LogP 2.064 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 38.3951
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.817
Synth 3.48
Natural Product Likeliness 2.476
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.012
HIA 0.086
CACO-2 -4.815
Distribution
MDCK 0.0000101
BBB 0.005
PPB 0.872384
VDSS 0.877
Metabolism
FU 0.13554
CYP1A2-inh 0.817
CYP1A2-sub 0.889
CYP2c19-inh 0.078
CYP2c19-sub 0.373
CYP2c9-inh 0.127
CYP2c9-sub 0.765
CYP2d6-inh 0.041
CYP2d6-sub 0.75
CYP3a4-inh 0.071
CYP3a4-sub 0.356
Excretion
CL 5.841
T12 0.657
Toxicity
hERG 0.008
Ames 0.317
ROA 0.505
SkinSen 0.844
Carcinogencity 0.753
EI 0.066
Respiratory 0.776
NR-Aromatase 0.793
Antiviral Prediction
Antiviral Yes
Prediction 0.799341
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.