IMPPAT Phytochemical information: 
1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-

1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-
Summary

SMILES: O=C1CC(c2c1c(ccc2)C(C)(C)C)(C)C
InChI: InChI=1S/C15H20O/c1-14(2,3)10-7-6-8-11-13(10)12(16)9-15(11,4)5/h6-8H,9H2,1-5H3
InChIKey: GCHHIKFGXIVDIF-UHFFFAOYSA-N
DeepSMILES: O=CCCcc5cccc6)))CC)C)C)))))C)C
Scaffold Graph/Node/Bond level: O=C1CCc2ccccc21
Scaffold Graph/Node level: OC1CCC2CCCCC12
Scaffold Graph level: CC1CCC2CCCCC12
Functional groups: cC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Indanes
ClassyFire Subclass: Indanones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
Synonymous chemical names:
7-t-butyl-3,3-dimethyl-1-indanone
External chemical identifiers:
CID:CID_608370
Chemical structure download


1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 216.32
Log P RDKit 3.85
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 16
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 7
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.53
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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


1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-
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 0
Ghose filter RDKit Passed
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 0.643507


1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.63
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No