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 Nicotine Alkaloid


Physiochemical Properties
Molecular Weight 162.236 nRot 1
Heavy Atom Molecular Weight 148.124 nRig 11
Exact Molecular Weight 162.116 nRing 2
Solubility: LogS 0.573 nHRing 2
Solubility: LogP 0.885 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 28.2351
nHD 0 BPOL 16.8949
Medicinal Chemistry Properties
QED 0.626
Synth 2.5
Natural Product Likeliness -0.412
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.299
Distribution
MDCK 0.0000144
BBB 0.968
PPB 0.195623
VDSS 2.774
Metabolism
FU 0.787077
CYP1A2-inh 0.109
CYP1A2-sub 0.894
CYP2c19-inh 0.101
CYP2c19-sub 0.951
CYP2c9-inh 0.013
CYP2c9-sub 0.507
CYP2d6-inh 0.182
CYP2d6-sub 0.901
CYP3a4-inh 0.174
CYP3a4-sub 0.738
Excretion
CL 15.401
T12 0.672
Toxicity
hERG 0.049
Ames 0.013
ROA 0.865
SkinSen 0.918
Carcinogencity 0.235
EI 0.056
Respiratory 0.962
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.866734
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.