IMPPAT Phytochemical information: 
Tetracosamethyl-cyclododecasiloxane
Tetracosamethyl-cyclododecasiloxane
Summary

SMILES: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
InChI: InChI=1S/C24H72O12Si12/c1-37(2)25-38(3,4)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(5,6)26-37/h1-24H3
InChIKey: SOGKSNZFDBFKCV-UHFFFAOYSA-N
DeepSMILES: C[Si]C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O%24)C)C)))C)C)))C)C)))C)C)))C)C)))C)C
Scaffold Graph/Node/Bond level: O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1
Scaffold Graph/Node level: O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1
Scaffold Graph level: C1CCCCCCCCCCCCCCCCCCCCCCC1
Functional groups: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organometallic compounds
ClassyFire Class: Organometalloid compounds
ClassyFire Subclass: Organosilicon compounds
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
Synonymous chemical names:
etracosamethyl cyclododeca siloxan
External chemical identifiers:
CID:CID_167767; SureChEMBL:SCHEMBL6832751
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tetracosamethyl-cyclododecasiloxane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 889.86
Log P RDKit 8.62
Topological polar surface area (Å2) RDKit 110.76
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 48
Number of heteroatoms RDKit 24
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 24
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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
Tetracosamethyl-cyclododecasiloxane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.217399
Tetracosamethyl-cyclododecasiloxane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.16
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 Yes