IMPPAT Phytochemical information: 
6-Methylindan-4-ol

6-Methylindan-4-ol
Summary

SMILES: Cc1cc(O)c2c(c1)CCC2
InChI: InChI=1S/C10H12O/c1-7-5-8-3-2-4-9(8)10(11)6-7/h5-6,11H,2-4H2,1H3
InChIKey: ZYSDYEFSMQZMQA-UHFFFAOYSA-N
DeepSMILES: CcccO)ccc6)CCC5
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCC2
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Indanes
Synonymous chemical names:
6-methyl-4-indanol
External chemical identifiers:
CID:CID_88474; ZINC:ZINC000005765241; SureChEMBL:SCHEMBL3600359
Chemical structure download


6-Methylindan-4-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 148.21
Log P RDKit 2.19
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 10
Number of heavy atoms RDKit 11
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 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 0
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


6-Methylindan-4-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 0.6


6-Methylindan-4-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 -5.24
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No