IMPPAT Phytochemical information: 
1H-Indene, 3-ethyl-1-(1-methylethyl)-

1H-Indene, 3-ethyl-1-(1-methylethyl)-
Summary

SMILES: CCC1=CC(c2c1cccc2)C(C)C
InChI: InChI=1S/C14H18/c1-4-11-9-14(10(2)3)13-8-6-5-7-12(11)13/h5-10,14H,4H2,1-3H3
InChIKey: IXYXDNSLNZZOOZ-UHFFFAOYSA-N
DeepSMILES: CCC=CCcc5cccc6))))))CC)C
Scaffold Graph/Node/Bond level: C1=Cc2ccccc2C1
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cC(C)=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Indenes and isoindenes
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
1h-indene,3-ethyl-1-(1-methylethyl)
External chemical identifiers:
CID:CID_588702
Chemical structure download


1H-Indene, 3-ethyl-1-(1-methylethyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 186.3
Log P RDKit 4.23
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 14
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.43
Number of rotatable bonds RDKit 2
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-Indene, 3-ethyl-1-(1-methylethyl)-
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 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.65


1H-Indene, 3-ethyl-1-(1-methylethyl)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.47
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