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 4-Methylcatechol


Physiochemical Properties
Molecular Weight 124.139 nRot 0
Heavy Atom Molecular Weight 116.075 nRig 6
Exact Molecular Weight 124.052 nRing 1
Solubility: LogS -0.278 nHRing 0
Solubility: LogP 1.505 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 18.6283
nHD 2 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.513
Synth 1.653
Natural Product Likeliness 0.527
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.06
HIA 0.005
CACO-2 -4.44
Distribution
MDCK 0.0000179
BBB 0.066
PPB 0.733413
VDSS 0.507
Metabolism
FU 0.182119
CYP1A2-inh 0.744
CYP1A2-sub 0.899
CYP2c19-inh 0.18
CYP2c19-sub 0.155
CYP2c9-inh 0.107
CYP2c9-sub 0.809
CYP2d6-inh 0.315
CYP2d6-sub 0.848
CYP3a4-inh 0.06
CYP3a4-sub 0.233
Excretion
CL 19.151
T12 0.918
Toxicity
hERG 0.011
Ames 0.524
ROA 0.825
SkinSen 0.935
Carcinogencity 0.637
EI 0.989
Respiratory 0.854
NR-Aromatase 0.018
Antiviral Prediction
Antiviral No
Prediction 0.903946
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.