Benzene, 1,2,3-trimethyl
IUPAC name: 1,2,3-trimethylbenzene
CAS Number: 526-73-8
Class: Aromatic compound
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
Cc1c(C)cccc1C
Physicochemical Properties
| Formula |
C9H12 |
| Molecular wieght(g/mol) |
120.19 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.33 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
41.34 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
2.22 |
| XLOGP3 |
3.66 |
| WLOGP |
2.61 |
| MLOGP |
4.17 |
| Silicos-IT LOGP |
3.26 |
| Consensus LOGP |
3.19 |
Water Solubility
| ESOL |
|
| LogS |
-3.38 |
Solubility(mg/ml) |
4.96E-02 |
Solubility(mol/l) |
4.13E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.35 |
Solubility(mg/ml) |
5.38E-02 |
Solubility(mol/l) |
4.48E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.51 |
Solubility(mg/ml) |
3.72E-02 |
Solubility(mol/l) |
3.10E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-4.43 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| 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 |
2 |
| Synthetic Accessibility |
1.00 |
