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 vitri A


Physiochemical Properties
Molecular Weight 3172.78 nRot 43
Heavy Atom Molecular Weight 2960.09 nRig 150
Exact Molecular Weight 3170.39 nRing 9
Solubility: LogS 0.659 nHRing 7
Solubility: LogP -2.92 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 3
Base Count 6 No. of Aliphatic Carbocycles Rings 0
Atoms Count 428 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 217 No. of Aromatic Carbocycles 2
nHetero 83 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 211 No. of Saturated Hetero Cycles 6
No. of Carbon atom 134 No. of Saturated Rings 6
No. of Nitrogen atom 37 No. of Arom Atom 15
No. of Oxygen atom 40 No. of Arom Bond 16
nHA 48 APOL 454.653
nHD 43 BPOL 263.933
Medicinal Chemistry Properties
QED 0.008
Synth 9.759
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -8.473
Distribution
MDCK 0.000000141
BBB 0.001
PPB 0.163683
VDSS 0.065
Metabolism
FU 0.235881
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.002
CYP2c9-inh 0.001
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -3.132
T12 0.879
Toxicity
hERG 0
Ames 0
ROA 0.99
SkinSen 0.001
Carcinogencity 0
EI 0
Respiratory 0
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.874624
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.