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 PHENETHYL BENZOATE


Physiochemical Properties
Molecular Weight 226.275 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 226.099 nRing 2
Solubility: LogS -4.498 nHRing 0
Solubility: LogP 3.834 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 35.9891
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.749
Synth 1.332
Natural Product Likeliness -0.25
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.052
Pgp-sub 0
HIA 0.005
CACO-2 -4.51
Distribution
MDCK 0.0000262
BBB 0.151
PPB 0.984566
VDSS 0.812
Metabolism
FU 0.0170888
CYP1A2-inh 0.987
CYP1A2-sub 0.238
CYP2c19-inh 0.971
CYP2c19-sub 0.062
CYP2c9-inh 0.854
CYP2c9-sub 0.185
CYP2d6-inh 0.192
CYP2d6-sub 0.12
CYP3a4-inh 0.149
CYP3a4-sub 0.256
Excretion
CL 12.286
T12 0.734
Toxicity
hERG 0.19
Ames 0.018
ROA 0.005
SkinSen 0.873
Carcinogencity 0.414
EI 0.988
Respiratory 0.044
NR-Aromatase 0.033
Antiviral Prediction
Antiviral No
Prediction 0.650876
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.