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 Pentatriacontane


Physiochemical Properties
Molecular Weight 492.961 nRot 32
Heavy Atom Molecular Weight 420.385 nRig 16
Exact Molecular Weight 492.563 nRing 0
Solubility: LogS -1.934 nHRing 0
Solubility: LogP 2.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 106.459
nHD 0 BPOL 72.2309
Medicinal Chemistry Properties
QED 0.866
Synth 3.738
Natural Product Likeliness 1.682
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.805
HIA 0.005
CACO-2 -4.684
Distribution
MDCK 0.00000956
BBB 0.914
PPB 0.566903
VDSS 2.844
Metabolism
FU 0.206789
CYP1A2-inh 0.066
CYP1A2-sub 0.908
CYP2c19-inh 0.022
CYP2c19-sub 0.922
CYP2c9-inh 0.007
CYP2c9-sub 0.451
CYP2d6-inh 0.163
CYP2d6-sub 0.886
CYP3a4-inh 0.039
CYP3a4-sub 0.896
Excretion
CL 12.379
T12 0.763
Toxicity
hERG 0.092
Ames 0.018
ROA 0.04
SkinSen 0.75
Carcinogencity 0.05
EI 0.014
Respiratory 0.913
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.575843
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.