2-isopropoxyphenol
IUPAC name: 2-(1-methylethoxy)-Phenol
CAS Number: 4812-20-8
Class: Phenol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
CC(Oc1ccccc1O)C
Physicochemical Properties
| Formula |
C9H12O2 |
| Molecular wieght(g/mol) |
152.19 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.33 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
44.57 |
| TPSA (square Angstrom) |
29.46 |
Lipophilicity
| iLOGP |
1.93 |
| XLOGP3 |
2.09 |
| WLOGP |
2.18 |
| MLOGP |
1.80 |
| Silicos-IT LOGP |
1.83 |
| Consensus LOGP |
1.97 |
Water Solubility
| ESOL |
|
| LogS |
-2.37 |
Solubility(mg/ml) |
6.46E-01 |
Solubility(mol/l) |
4.25E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.34 |
Solubility(mg/ml) |
6.98E-01 |
Solubility(mol/l) |
4.59E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.37 |
Solubility(mg/ml) |
6.52E-01 |
Solubility(mol/l) |
4.29E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.74 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
1 |
| Synthetic Accessibility |
1.10 |
