IMPPAT Phytochemical information: 
1h-Cycloprop[e]azulen-7-ol
1h-Cycloprop[e]azulen-7-ol
Summary

SMILES: Oc1ccc2-c1c1Cc1ccc2
InChI: InChI=1S/C11H8O/c12-10-5-4-7-2-1-3-8-6-9(8)11(7)10/h1-5,12H,6H2
InChIKey: OQBSAMYKCXFUSQ-UHFFFAOYSA-N
DeepSMILES: Occcc-c5cCc3ccc8
Scaffold Graph/Node/Bond level: c1cc2cccc-2c2c(c1)C2
Scaffold Graph/Node level: C1CC2CCCC2C2CC2C1
Scaffold Graph level: C1CC2CCCC2C2CC2C1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Olefins
Synonymous chemical names:
1h-cycloprop[e]azulen-7-ol
External chemical identifiers:
CID:CID_129761261; SureChEMBL:SCHEMBL20774455
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1h-Cycloprop[e]azulen-7-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 156.18
Log P RDKit 2.4
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 1
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 10
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.09
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
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 3
1h-Cycloprop[e]azulen-7-ol
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 0.53
1h-Cycloprop[e]azulen-7-ol
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 High
Log Kp (Skin permeation, cm/s) SwissADME -6.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes