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 2-Methyldodecane


Physiochemical Properties
Molecular Weight 184.367 nRot 9
Heavy Atom Molecular Weight 156.143 nRig 0
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -6.689 nHRing 0
Solubility: LogP 6.906 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 40.3802
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.433
Synth 1.597
Natural Product Likeliness 0.512
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.459
Distribution
MDCK 0.0000102
BBB 0.347
PPB 0.977427
VDSS 3.167
Metabolism
FU 0.022164
CYP1A2-inh 0.593
CYP1A2-sub 0.217
CYP2c19-inh 0.538
CYP2c19-sub 0.385
CYP2c9-inh 0.304
CYP2c9-sub 0.953
CYP2d6-inh 0.045
CYP2d6-sub 0.043
CYP3a4-inh 0.165
CYP3a4-sub 0.096
Excretion
CL 5.455
T12 0.111
Toxicity
hERG 0.083
Ames 0.007
ROA 0.042
SkinSen 0.911
Carcinogencity 0.046
EI 0.97
Respiratory 0.42
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.591317
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.