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 Hydroxyjatrophone


Physiochemical Properties
Molecular Weight 328.408 nRot 0
Heavy Atom Molecular Weight 304.216 nRig 20
Exact Molecular Weight 328.167 nRing 3
Solubility: LogS -3.954 nHRing 2
Solubility: LogP 2.979 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 52.611
nHD 1 BPOL 27.549
Medicinal Chemistry Properties
QED 0.742
Synth 6.528
Natural Product Likeliness 2.046
NR-PPAR-gamma 0.704
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.347
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.625
Distribution
MDCK 0.0000207
BBB 0.06
PPB 0.82993
VDSS 2.226
Metabolism
FU 0.0937679
CYP1A2-inh 0.025
CYP1A2-sub 0.828
CYP2c19-inh 0.043
CYP2c19-sub 0.735
CYP2c9-inh 0.183
CYP2c9-sub 0.025
CYP2d6-inh 0.041
CYP2d6-sub 0.012
CYP3a4-inh 0.597
CYP3a4-sub 0.91
Excretion
CL 8.518
T12 0.605
Toxicity
hERG 0.011
Ames 0.74
ROA 0.942
SkinSen 0.116
Carcinogencity 0.965
EI 0.122
Respiratory 0.968
NR-Aromatase 0.9
Antiviral Prediction
Antiviral No
Prediction 0.668598
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.