IMPPAT Phytochemical information: 
(3-Methyloxiran-2-yl)methanol

(3-Methyloxiran-2-yl)methanol
Summary

SMILES: CC1OC1CO
InChI: InChI=1S/C4H8O2/c1-3-4(2-5)6-3/h3-5H,2H2,1H3
InChIKey: QQHZNUPEBVRUFO-UHFFFAOYSA-N
DeepSMILES: CCOC3CO
Scaffold Graph/Node/Bond level: C1CO1
Scaffold Graph/Node level: C1CO1
Scaffold Graph level: C1CC1
Functional groups: CC1OC1C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Epoxides
Synonymous chemical names:
(3-methyl-2-oxiranyl) methanol
External chemical identifiers:
CID:CID_234485; SureChEMBL:SCHEMBL51213
Chemical structure download


(3-Methyloxiran-2-yl)methanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 88.11
Log P RDKit -0.23
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 4
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 1
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


(3-Methyloxiran-2-yl)methanol
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 0.45


(3-Methyloxiran-2-yl)methanol
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 -7.07
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