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 naphthalene


Physiochemical Properties
Molecular Weight 128.174 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 11
Exact Molecular Weight 128.063 nRing 2
Solubility: LogS -3.657 nHRing 0
Solubility: LogP 3.302 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 0 APOL 22.0343
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.511
Synth 1
Natural Product Likeliness -0.251
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.036
HIA 0.004
CACO-2 -4.237
Distribution
MDCK 0.0000234
BBB 0.652
PPB 0.95687
VDSS 1.177
Metabolism
FU 0.0517255
CYP1A2-inh 0.988
CYP1A2-sub 0.621
CYP2c19-inh 0.819
CYP2c19-sub 0.246
CYP2c9-inh 0.366
CYP2c9-sub 0.339
CYP2d6-inh 0.098
CYP2d6-sub 0.494
CYP3a4-inh 0.024
CYP3a4-sub 0.249
Excretion
CL 10.472
T12 0.399
Toxicity
hERG 0.07
Ames 0.411
ROA 0.088
SkinSen 0.887
Carcinogencity 0.796
EI 0.996
Respiratory 0.3
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.801439
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.