3-methylphenol
IUPAC name: 3-methylphenol
CAS Number: 108-39-4
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
Cc1cccc(c1)O
Physicochemical Properties
| Formula |
C7H8O |
| Molecular wieght(g/mol) |
108.14 |
| Num. of Heavy atoms |
8 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.14 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
33.43 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
1.49 |
| XLOGP3 |
1.96 |
| WLOGP |
1.70 |
| MLOGP |
1.81 |
| Silicos-IT LOGP |
1.87 |
| Consensus LOGP |
1.77 |
Water Solubility
| ESOL |
|
| LogS |
-2.30 |
Solubility(mg/ml) |
5.42E-01 |
Solubility(mol/l) |
5.01E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.01 |
Solubility(mg/ml) |
1.06E+00 |
Solubility(mol/l) |
9.77E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.14 |
Solubility(mg/ml) |
7.78E-01 |
Solubility(mol/l) |
7.19E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.57 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
