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 BENZYL-BENZOATE


Physiochemical Properties
Molecular Weight 212.248 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 13
Exact Molecular Weight 212.084 nRing 2
Solubility: LogS -3.846 nHRing 0
Solubility: LogP 3.509 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 32.9855
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.731
Synth 1.206
Natural Product Likeliness -0.354
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0
HIA 0.004
CACO-2 -4.484
Distribution
MDCK 0.0000325
BBB 0.25
PPB 0.979194
VDSS 0.931
Metabolism
FU 0.0293544
CYP1A2-inh 0.983
CYP1A2-sub 0.235
CYP2c19-inh 0.958
CYP2c19-sub 0.063
CYP2c9-inh 0.713
CYP2c9-sub 0.098
CYP2d6-inh 0.077
CYP2d6-sub 0.103
CYP3a4-inh 0.031
CYP3a4-sub 0.248
Excretion
CL 12.285
T12 0.803
Toxicity
hERG 0.154
Ames 0.019
ROA 0.01
SkinSen 0.505
Carcinogencity 0.42
EI 0.988
Respiratory 0.038
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.622378
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.