Benzene,1-chloro-4-methoxy-
IUPAC name: 1-chloro-4-methoxybenzene
CAS Number: 623-12-1
Class: Aromatic compompound
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
COc1ccc(cc1)Cl
Physicochemical Properties
| Formula |
C7H7ClO |
| Molecular wieght(g/mol) |
142.58 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.14 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
37.94 |
| TPSA (square Angstrom) |
9.23 |
Lipophilicity
| iLOGP |
2.18 |
| XLOGP3 |
2.78 |
| WLOGP |
2.35 |
| MLOGP |
2.41 |
| Silicos-IT LOGP |
2.48 |
| Consensus LOGP |
2.44 |
Water Solubility
| ESOL |
|
| LogS |
-2.90 |
Solubility(mg/ml) |
1.78E-01 |
Solubility(mol/l) |
1.25E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.63 |
Solubility(mg/ml) |
3.34E-01 |
Solubility(mol/l) |
2.35E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.12 |
Solubility(mg/ml) |
1.09E-01 |
Solubility(mol/l) |
7.66E-04 |
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) |
-5.20 |
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 |
1.07 |
