Alternatived Products of [ 102-37-4 ]
Product Details of [ 102-37-4 ]
CAS No. : | 102-37-4 |
MDL No. : | MFCD00045754 |
Formula : |
C11H12O4
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | WDKYDMULARNCIS-GQCTYLIASA-N |
M.W : |
208.21
|
Pubchem ID : | 5317238 |
Synonyms : |
|
Chemical Name : | Ethyl 3-(3,4-dihydroxyphenyl)acrylate |
Calculated chemistry of [ 102-37-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.18 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
56.29 |
TPSA : |
66.76 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.75 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.04 |
Log Po/w (XLOGP3) : |
2.56 |
Log Po/w (WLOGP) : |
1.57 |
Log Po/w (MLOGP) : |
1.3 |
Log Po/w (SILICOS-IT) : |
1.64 |
Consensus Log Po/w : |
1.82 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.78 |
Solubility : |
0.349 mg/ml ; 0.00168 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.61 |
Solubility : |
0.0511 mg/ml ; 0.000246 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.82 |
Solubility : |
3.12 mg/ml ; 0.015 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.2 |