2,5-di-tert-butylphenol
IUPAC name: 2,5-di-butylphenol
CAS Number: 5875-45-6
Class: Phenol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
Oc1cc(ccc1C(C)(C)C)C(C)(C)C
Physicochemical Properties
| Formula |
C14H22O |
| Molecular wieght(g/mol) |
206.32 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.57 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
67.00 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
3.08 |
| XLOGP3 |
4.91 |
| WLOGP |
3.99 |
| MLOGP |
3.87 |
| Silicos-IT LOGP |
3.81 |
| Consensus LOGP |
3.93 |
Water Solubility
| ESOL |
|
| LogS |
-4.38 |
Solubility(mg/ml) |
8.67E-03 |
Solubility(mol/l) |
4.20E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.07 |
Solubility(mg/ml) |
1.75E-03 |
Solubility(mol/l) |
8.49E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.25 |
Solubility(mg/ml) |
1.16E-02 |
Solubility(mol/l) |
5.64E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.07 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
1.34 |
