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 CASTAPRENOL-12


Physiochemical Properties
Molecular Weight 835.443 nRot 34
Heavy Atom Molecular Weight 736.659 nRig 12
Exact Molecular Weight 834.762 nRing 0
Solubility: LogS -7.434 nHRing 0
Solubility: LogP 21.406 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 159 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 61 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 98 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 166.348
nHD 1 BPOL 98.3143
Medicinal Chemistry Properties
QED 0.064
Synth 3.528
Natural Product Likeliness 0.575
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.868
Pgp-sub 0.538
HIA 0.236
CACO-2 -5.123
Distribution
MDCK 0.00000538
BBB 0
PPB 0.941865
VDSS 20.945
Metabolism
FU 0.0263133
CYP1A2-inh 0.037
CYP1A2-sub 0.056
CYP2c19-inh 0.061
CYP2c19-sub 0.038
CYP2c9-inh 0.093
CYP2c9-sub 0.991
CYP2d6-inh 0
CYP2d6-sub 0.003
CYP3a4-inh 0.322
CYP3a4-sub 0.051
Excretion
CL 7.933
T12 0
Toxicity
hERG 0.511
Ames 0
ROA 0
SkinSen 0.997
Carcinogencity 0.581
EI 0.156
Respiratory 0
NR-Aromatase 0.175
Antiviral Prediction
Antiviral Yes
Prediction 0.552333
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.