IMPPAT Phytochemical information: 
2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol

2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol
Summary

SMILES: OC1C=C2C(C1C)(C)C=CCC2(C)C
InChI: InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3
InChIKey: MHUYBIUXLMLCJM-UHFFFAOYSA-N
DeepSMILES: OCC=CCC5C))C)C=CCC6C)C
Scaffold Graph/Node/Bond level: C1=CC2CCC=C2CC1
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: CO; CC=C(C)C; CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
Synonymous chemical names:
2,2,6,7-tetramethyl bicyclo[4.3.0]nona-4,9(1)-dien-8-ol
External chemical identifiers:
CID:CID_66963592; SureChEMBL:SCHEMBL1245659
Chemical structure download


2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.3
Log P RDKit 2.92
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 13
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.23
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.69
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


2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-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 0
Ghose rule RDKit Passed
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 0.59


2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-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 -5.39
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