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 6-DEOXOTYPHASTEROL


Physiochemical Properties
Molecular Weight 434.705 nRot 5
Heavy Atom Molecular Weight 384.305 nRig 20
Exact Molecular Weight 434.376 nRing 4
Solubility: LogS -5.249 nHRing 0
Solubility: LogP 4.997 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 82.5057
nHD 3 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.523
Synth 4.659
Natural Product Likeliness 2.411
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.26
Pgp-sub 0.027
HIA 0.023
CACO-2 -4.782
Distribution
MDCK 0.0000727
BBB 0.661
PPB 0.982801
VDSS 1.35
Metabolism
FU 0.0202351
CYP1A2-inh 0.036
CYP1A2-sub 0.607
CYP2c19-inh 0.026
CYP2c19-sub 0.933
CYP2c9-inh 0.076
CYP2c9-sub 0.342
CYP2d6-inh 0
CYP2d6-sub 0.726
CYP3a4-inh 0.053
CYP3a4-sub 0.495
Excretion
CL 20.862
T12 0.045
Toxicity
hERG 0.044
Ames 0.027
ROA 0.049
SkinSen 0.548
Carcinogencity 0.011
EI 0.008
Respiratory 0.504
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.668337
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.