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 TETRADECAN-1-AL


Physiochemical Properties
Molecular Weight 214.393 nRot 12
Heavy Atom Molecular Weight 184.153 nRig 0
Exact Molecular Weight 214.23 nRing 0
Solubility: LogS -5.801 nHRing 0
Solubility: LogP 5.801 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 44.1858
nHD 1 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.468
Synth 1.577
Natural Product Likeliness 0.5
NR-PPAR-gamma 0.146
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.609
Distribution
MDCK 0.000018
BBB 0.363
PPB 0.96981
VDSS 2.323
Metabolism
FU 0.0196009
CYP1A2-inh 0.678
CYP1A2-sub 0.206
CYP2c19-inh 0.417
CYP2c19-sub 0.06
CYP2c9-inh 0.198
CYP2c9-sub 0.922
CYP2d6-inh 0.017
CYP2d6-sub 0.058
CYP3a4-inh 0.135
CYP3a4-sub 0.053
Excretion
CL 6.338
T12 0.219
Toxicity
hERG 0.174
Ames 0.006
ROA 0.027
SkinSen 0.946
Carcinogencity 0.052
EI 0.95
Respiratory 0.483
NR-Aromatase 0.082
Antiviral Prediction
Antiviral Yes
Prediction 0.792328
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.