Secondary metabolite: 3,4-Dihydroxyphenylethanol



3,4-Dihydroxyphenylethanol
Summary
Molecular formula: C8H10O3
SMILES: OCCc1ccc(c(c1)O)O
InChI: InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Phenols
Sub class: Tyrosols and derivatives
Synonymous chemical names:
3,4-dihydroxyphenylethanol
Chemical structure download



3,4-Dihydroxyphenylethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.16
Log P RDKit 0.63
Topological polar surface area (Å2) RDKit 60.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 2
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.25
Shape complexity RDKit 0.25
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1



3,4-Dihydroxyphenylethanol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.55



3,4-Dihydroxyphenylethanol
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.75
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No



3,4-Dihydroxyphenylethanol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000329623BCL2700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interactions.

Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo