IMPPAT Phytochemical information: 
2-Ethyl-2,3-epoxypropanol

2-Ethyl-2,3-epoxypropanol
Summary

SMILES: CCC1(CO)CO1
InChI: InChI=1S/C5H10O2/c1-2-5(3-6)4-7-5/h6H,2-4H2,1H3
InChIKey: NXPXQOGPODGJKY-UHFFFAOYSA-N
DeepSMILES: CCCCO))CO3
Scaffold Graph/Node/Bond level: C1CO1
Scaffold Graph/Node level: C1CO1
Scaffold Graph level: C1CC1
Functional groups: CC1(C)CO1; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Epoxides
Synonymous chemical names:
(2r)-2-ethyl-2,3-epoxypropanol, (2s)-2-ethyl-2,3-epoxypropanol
External chemical identifiers:
CID:CID_14478661; SureChEMBL:SCHEMBL1467145
Chemical structure download


2-Ethyl-2,3-epoxypropanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 102.13
Log P RDKit 0.16
Topological polar surface area (Å2) RDKit 32.76
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
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-Ethyl-2,3-epoxypropanol
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 0.5


2-Ethyl-2,3-epoxypropanol
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.96
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