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 Tetratetracontane


Physiochemical Properties
Molecular Weight 619.204 nRot 41
Heavy Atom Molecular Weight 528.484 nRig 27
Exact Molecular Weight 618.704 nRing 0
Solubility: LogS -3.795 nHRing 0
Solubility: LogP 4.422 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 134 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 133.491
nHD 0 BPOL 90.2886
Medicinal Chemistry Properties
QED 0.452
Synth 3.665
Natural Product Likeliness 0.728
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.964
HIA 0.002
CACO-2 -5.168
Distribution
MDCK 0.0000216
BBB 0.201
PPB 0.836374
VDSS 1.86
Metabolism
FU 0.028602
CYP1A2-inh 0.063
CYP1A2-sub 0.97
CYP2c19-inh 0.172
CYP2c19-sub 0.958
CYP2c9-inh 0.051
CYP2c9-sub 0.656
CYP2d6-inh 0.513
CYP2d6-sub 0.946
CYP3a4-inh 0.721
CYP3a4-sub 0.931
Excretion
CL 8.849
T12 0.404
Toxicity
hERG 0.961
Ames 0.098
ROA 0.32
SkinSen 0.391
Carcinogencity 0.039
EI 0.009
Respiratory 0.892
NR-Aromatase 0.773
Antiviral Prediction
Antiviral No
Prediction 0.549149
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.