IMPPAT Phytochemical information: 
Trans-1,2-bis(methyldichlorosilyl)ethylene
Trans-1,2-bis(methyldichlorosilyl)ethylene
Summary

SMILES: C[Si](/C=C/[Si](Cl)(Cl)C)(Cl)Cl
InChI: InChI=1S/C4H8Cl4Si2/c1-9(5,6)3-4-10(2,7)8/h3-4H,1-2H3/b4-3+
InChIKey: ASOWGRLKUSLAAU-ONEGZZNKSA-N
DeepSMILES: C[Si]/C=C/[Si]Cl)Cl)C))))Cl)Cl
Functional groups: C[Si](Cl)(Cl)/C=C/[Si](C)(Cl)Cl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organometallic compounds
ClassyFire Class: Organometalloid compounds
ClassyFire Subclass: Organosilicon compounds
Synonymous chemical names:
trans-1,2-Bis(methyldichlorosilyl)ethylene
External chemical identifiers:
CID:CID_5376935
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Trans-1,2-bis(methyldichlorosilyl)ethylene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.09
Log P RDKit 3.72
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 6
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 2
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
Trans-1,2-bis(methyldichlorosilyl)ethylene
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 1
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 0.52
Trans-1,2-bis(methyldichlorosilyl)ethylene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.43
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No