IMPPAT Phytochemical information: 
2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-

2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-
Summary

SMILES: C[C@]1(CC)CNC(=S)O1
InChI: InChI=1S/C6H11NOS/c1-3-6(2)4-7-5(9)8-6/h3-4H2,1-2H3,(H,7,9)/t6-/m0/s1
InChIKey: GMDUYWRBDHXKMS-LURJTMIESA-N
DeepSMILES: C[C@]CC))CNC=S)O5
Scaffold Graph/Node/Bond level: S=C1NCCO1
Scaffold Graph/Node level: SC1NCCO1
Scaffold Graph level: CC1CCCC1
Functional groups: S=C1NCCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azolidines
ClassyFire Subclass: Oxazolidines
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
2-oxazolidinethione, 5-ethyl-5-methyl-, (s)-, cleomin
External chemical identifiers:
CID:CID_5315964
Chemical structure download


2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 145.23
Log P RDKit 1.06
Topological polar surface area (Å2) RDKit 21.26
Number of hydrogen bond acceptors RDKit 2
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 1
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-
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 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.557397


2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-
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 -6.15
Number of PAINS structural alerts SwissADME 0
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