IMPPAT Phytochemical information: 
4-Methyl-5-thiazoleethanol

4-Methyl-5-thiazoleethanol
Summary

SMILES: Cc1ncsc1CCO
InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChIKey: BKAWJIRCKVUVED-UHFFFAOYSA-N
DeepSMILES: Ccncsc5CCO
Scaffold Graph/Node/Bond level: c1cscn1
Scaffold Graph/Node level: C1CSCN1
Scaffold Graph level: C1CCCC1
Functional groups: CO; cnc; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azoles
ClassyFire Subclass: Thiazoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Serine alkaloids
NP Classifier Class: Thiazole alkaloids
Synonymous chemical names:
sulfurol
External chemical identifiers:
CID:CID_1136; ChEMBL:CHEMBL1236482; ChEBI:CHEBI:17957; ZINC:ZINC000000160790; FDASRS:3XYV4I47I8; SureChEMBL:SCHEMBL259480; MolPort-001-761-367
Chemical structure download


4-Methyl-5-thiazoleethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 143.21
Log P RDKit 0.99
Topological polar surface area (Å2) RDKit 33.12
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
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 3
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
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


4-Methyl-5-thiazoleethanol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.67


4-Methyl-5-thiazoleethanol
ADME 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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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