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 5-Heptenoic Acid


Physiochemical Properties
Molecular Weight 128.171 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.213 nHRing 0
Solubility: LogP 1.933 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
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 7 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 1 APOL 21.2955
nHD 1 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.463
Synth 2.232
Natural Product Likeliness 1.853
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.82
Distribution
MDCK 0.000100458
BBB 0.903
PPB 0.683217
VDSS 0.283
Metabolism
FU 0.361989
CYP1A2-inh 0.029
CYP1A2-sub 0.178
CYP2c19-inh 0.022
CYP2c19-sub 0.119
CYP2c9-inh 0.007
CYP2c9-sub 0.953
CYP2d6-inh 0.011
CYP2d6-sub 0.246
CYP3a4-inh 0.01
CYP3a4-sub 0.047
Excretion
CL 7.41
T12 0.829
Toxicity
hERG 0.008
Ames 0.023
ROA 0.048
SkinSen 0.309
Carcinogencity 0.187
EI 0.991
Respiratory 0.081
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.951486
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.