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 Nepetalactam


Physiochemical Properties
Molecular Weight 165.236 nRot 0
Heavy Atom Molecular Weight 150.116 nRig 11
Exact Molecular Weight 165.115 nRing 2
Solubility: LogS -1.887 nHRing 1
Solubility: LogP 1.908 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.6039
nHD 1 BPOL 16.4861
Medicinal Chemistry Properties
QED 0.539
Synth 4.513
Natural Product Likeliness 1.143
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.019
CACO-2 -4.516
Distribution
MDCK 0.0000267
BBB 0.867
PPB 0.432444
VDSS 1.162
Metabolism
FU 0.452579
CYP1A2-inh 0.207
CYP1A2-sub 0.613
CYP2c19-inh 0.023
CYP2c19-sub 0.923
CYP2c9-inh 0.016
CYP2c9-sub 0.352
CYP2d6-inh 0.004
CYP2d6-sub 0.607
CYP3a4-inh 0.072
CYP3a4-sub 0.62
Excretion
CL 12.949
T12 0.461
Toxicity
hERG 0.008
Ames 0.352
ROA 0.129
SkinSen 0.059
Carcinogencity 0.894
EI 0.407
Respiratory 0.583
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.937218
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.