delta-Tocopherol
IUPAC name: (2)-2,8-dimethyl-2-[(4,8)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CAS Number: 119-13-1
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 36 |
เห็ดหน้าม่วง |
Charcoal burner |
Russula cyanoxantha (Schaeff.) Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
Physicochemical Properties
| Formula |
C27H46O2 |
| Molecular wieght(g/mol) |
402.65 |
| Num. of Heavy atoms |
29 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
12 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
129.34 |
| TPSA (square Angstrom) |
29.46 |
Lipophilicity
| iLOGP |
5.44 |
| XLOGP3 |
9.97 |
| WLOGP |
8.22 |
| MLOGP |
5.74 |
| Silicos-IT LOGP |
8.65 |
| Consensus LOGP |
7.60 |
Water Solubility
| ESOL |
|
| LogS |
-7.98 |
Solubility(mg/ml) |
4.23E-06 |
Solubility(mol/l) |
1.05E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-10.52 |
Solubility(mg/ml) |
1.23E-08 |
Solubility(mol/l) |
3.05E-11 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-8.41 |
Solubility(mg/ml) |
1.56E-06 |
Solubility(mol/l) |
3.86E-09 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-1.68 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
4.88 |
