IMPPAT Phytochemical information: 
1-Methyl-1-n-decyloxy-1-silacyclobutane

1-Methyl-1-n-decyloxy-1-silacyclobutane
Summary

SMILES: CCCCCCCCCCO[Si]1(C)CCC1
InChI: InChI=1S/C14H30OSi/c1-3-4-5-6-7-8-9-10-12-15-16(2)13-11-14-16/h3-14H2,1-2H3
InChIKey: IRKRUJSYWWMNSM-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCO[Si]C)CCC4
Scaffold Graph/Node/Bond level: C1C[SiH2]C1
Scaffold Graph/Node level: C1C[SiH2]C1
Scaffold Graph level: C1CCC1
Functional groups: CO[Si](C)(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organometallic compounds
ClassyFire Class: Organometalloid compounds
ClassyFire Subclass: Organosilicon compounds
Synonymous chemical names:
1-methyl-1-n-decyloxy-1-silacyclobutane
External chemical identifiers:
CID:CID_607924
Chemical structure download


1-Methyl-1-n-decyloxy-1-silacyclobutane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 242.48
Log P RDKit 5.12
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 2
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 0
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 1
Number of rotatable bonds RDKit 10
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


1-Methyl-1-n-decyloxy-1-silacyclobutane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.38


1-Methyl-1-n-decyloxy-1-silacyclobutane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.44
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No