Alternatived Products of [ 50649-61-1 ]
Product Details of [ 50649-61-1 ]
CAS No. : | 50649-61-1 |
MDL No. : | MFCD11053430 |
Formula : |
C17H18O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BXCOVVDVVWZRDC-UHFFFAOYSA-N |
M.W : |
270.32
|
Pubchem ID : | 19088120 |
Synonyms : |
|
Calculated chemistry of [ 50649-61-1 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.24 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
78.91 |
TPSA : |
35.53 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.65 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.46 |
Log Po/w (XLOGP3) : |
4.64 |
Log Po/w (WLOGP) : |
3.87 |
Log Po/w (MLOGP) : |
3.82 |
Log Po/w (SILICOS-IT) : |
4.19 |
Consensus Log Po/w : |
4.0 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.49 |
Solubility : |
0.0088 mg/ml ; 0.0000326 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.11 |
Solubility : |
0.00209 mg/ml ; 0.00000772 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.93 |
Solubility : |
0.000319 mg/ml ; 0.00000118 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.05 |