IMPPAT Phytochemical information: 
Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
Summary

SMILES: Cc1cc(C)c(c(c1)C(c1cc(C)cc(c1O)C)C(C)C)O
InChI: InChI=1S/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3
InChIKey: SZAQZZKNQILGPU-UHFFFAOYSA-N
DeepSMILES: CcccC)ccc6)CcccC)ccc6O))C))))))CC)C))))O
Scaffold Graph/Node/Bond level: c1ccc(Cc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(CC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Diphenylmethanes
Synonymous chemical names:
Metaseol, metaseol
External chemical identifiers:
CID:CID_94446; ZINC:ZINC000006069686; SureChEMBL:SCHEMBL223172
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 298.43
Log P RDKit 5.12
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 2
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 12
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
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
Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.82538
Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.07
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No