IMPPAT Phytochemical information: 
1(7)-Bicyclo(5.3.0)decane

1(7)-Bicyclo(5.3.0)decane
Summary

SMILES: C1CCC2=C(CC1)CCC2
InChI: InChI=1S/C10H16/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H2
InChIKey: ZQLAQUUTBNRDBN-UHFFFAOYSA-N
DeepSMILES: CCCC=CCC7))CCC5
Scaffold Graph/Node/Bond level: C1CCC2=C(CC1)CCC2
Scaffold Graph/Node level: C1CCC2CCCC2CC1
Scaffold Graph level: C1CCC2CCCC2CC1
Functional groups: CC(=C(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
Synonymous chemical names:
1,2,3,4,5,6,7,8-octahydroazulene
External chemical identifiers:
CID:CID_138933; ZINC:ZINC000111348711
Chemical structure download


1(7)-Bicyclo(5.3.0)decane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 136.24
Log P RDKit 3.43
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 10
Number of heavy atoms RDKit 10
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 8
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 0
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1(7)-Bicyclo(5.3.0)decane
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 1
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 0.44744


1(7)-Bicyclo(5.3.0)decane
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 Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.04
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