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 Hexacosanal


Physiochemical Properties
Molecular Weight 380.701 nRot 24
Heavy Atom Molecular Weight 328.285 nRig 1
Exact Molecular Weight 380.402 nRing 0
Solubility: LogS -7.109 nHRing 0
Solubility: LogP 10.879 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 78.8952
nHD 0 BPOL 53.0348
Medicinal Chemistry Properties
QED 0.12
Synth 1.744
Natural Product Likeliness 0.514
NR-PPAR-gamma 0.233
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.223
Distribution
MDCK 0.00000472
BBB 0.006
PPB 0.981819
VDSS 4.701
Metabolism
FU 0.00832709
CYP1A2-inh 0.052
CYP1A2-sub 0.144
CYP2c19-inh 0.134
CYP2c19-sub 0.046
CYP2c9-inh 0.032
CYP2c9-sub 0.969
CYP2d6-inh 0.409
CYP2d6-sub 0.038
CYP3a4-inh 0.173
CYP3a4-sub 0.015
Excretion
CL 4.005
T12 0.024
Toxicity
hERG 0.654
Ames 0.014
ROA 0.009
SkinSen 0.986
Carcinogencity 0.039
EI 0.928
Respiratory 0.95
NR-Aromatase 0.121
Antiviral Prediction
Antiviral No
Prediction 0.647914
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.