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 Isopropyl acetate


Physiochemical Properties
Molecular Weight 102.133 nRot 1
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -0.697 nHRing 0
Solubility: LogP 0.922 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 16.6219
nHD 0 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.461
Synth 2.06
Natural Product Likeliness 0.368
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.249
Distribution
MDCK 0.0000593
BBB 0.995
PPB 0.161055
VDSS 0.967
Metabolism
FU 0.776412
CYP1A2-inh 0.844
CYP1A2-sub 0.112
CYP2c19-inh 0.088
CYP2c19-sub 0.707
CYP2c9-inh 0.068
CYP2c9-sub 0.138
CYP2d6-inh 0.031
CYP2d6-sub 0.08
CYP3a4-inh 0.008
CYP3a4-sub 0.251
Excretion
CL 8.072
T12 0.822
Toxicity
hERG 0.005
Ames 0.036
ROA 0.018
SkinSen 0.288
Carcinogencity 0.135
EI 0.992
Respiratory 0.025
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.946276
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.