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 Pentadecylamine


Physiochemical Properties
Molecular Weight 227.436 nRot 13
Heavy Atom Molecular Weight 194.172 nRig 0
Exact Molecular Weight 227.261 nRing 0
Solubility: LogS -5.239 nHRing 0
Solubility: LogP 5.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 48.1542
nHD 1 BPOL 32.5358
Medicinal Chemistry Properties
QED 0.438
Synth 1.57
Natural Product Likeliness 0.361
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.01
CACO-2 -4.845
Distribution
MDCK 0.0000132
BBB 0.514
PPB 0.943846
VDSS 2.983
Metabolism
FU 0.0361558
CYP1A2-inh 0.596
CYP1A2-sub 0.206
CYP2c19-inh 0.462
CYP2c19-sub 0.089
CYP2c9-inh 0.121
CYP2c9-sub 0.778
CYP2d6-inh 0.805
CYP2d6-sub 0.623
CYP3a4-inh 0.353
CYP3a4-sub 0.068
Excretion
CL 4.278
T12 0.098
Toxicity
hERG 0.52
Ames 0.008
ROA 0.491
SkinSen 0.952
Carcinogencity 0.05
EI 0.883
Respiratory 0.942
NR-Aromatase 0.071
Antiviral Prediction
Antiviral Yes
Prediction 0.746437
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.