IMPPAT Phytochemical information: 
6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
Summary

SMILES: CC(CCCC1(C)CCc2c(O1)c(C)cc(c2)O)CCCC(CCCC(C)C)C
InChI: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3
InChIKey: GZIFEOYASATJEH-UHFFFAOYSA-N
DeepSMILES: CCCCCCC)CCccO6)cC)ccc6)O))))))))))))CCCCCCCCC)C)))))C
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCCO2
Scaffold Graph/Node level: C1CCC2OCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Quinone and hydroquinone lipids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Meroterpenoids
NP Classifier Class: Prenyl quinone meroterpenoids
Synonymous chemical names:
delta-tocopherol, tocopherol, delta, (2R)-2,8-Dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
External chemical identifiers:
CID:CID_586537, CID:CID_12444418; FDASRS:ZL0RFA4E5N; SureChEMBL:SCHEMBL2908170
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 402.66
Log P RDKit 8.22
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.78
Number of rotatable bonds RDKit 12
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
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-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
Drug-likeness
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 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.381347
6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.68
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 Yes