IMPPAT Phytochemical information: 
1,1-Dicyclopropylethylene

1,1-Dicyclopropylethylene
Summary

SMILES: C=C(C1CC1)C1CC1
InChI: InChI=1S/C8H12/c1-6(7-2-3-7)8-4-5-8/h7-8H,1-5H2
InChIKey: RXCSODBXHNSSCQ-UHFFFAOYSA-N
DeepSMILES: C=CCCC3)))CCC3
Scaffold Graph/Node/Bond level: C=C(C1CC1)C1CC1
Scaffold Graph/Node level: CC(C1CC1)C1CC1
Scaffold Graph level: CC(C1CC1)C1CC1
Functional groups: C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
Synonymous chemical names:
1,1-dicyclopropylethylene
External chemical identifiers:
CID:CID_69977; ZINC:ZINC000001845658; SureChEMBL:SCHEMBL6267455; MolPort-006-147-968
Chemical structure download


1,1-Dicyclopropylethylene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 108.18
Log P RDKit 2.36
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 8
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 0
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 6
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1,1-Dicyclopropylethylene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.476237


1,1-Dicyclopropylethylene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.72
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