Alternatived Products of [ 537712-98-4 ]
Product Details of [ 537712-98-4 ]
CAS No. : | 537712-98-4 |
MDL No. : | MFCD18318953 |
Formula : |
C15H14O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XQGAYWVPAVKFBR-UHFFFAOYSA-N |
M.W : |
226.27
|
Pubchem ID : | 17774366 |
Synonyms : |
|
Calculated chemistry of [ 537712-98-4 ]
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
68.77 |
TPSA : |
37.3 Ų |
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) : |
-5.11 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.35 |
Log Po/w (XLOGP3) : |
3.62 |
Log Po/w (WLOGP) : |
3.67 |
Log Po/w (MLOGP) : |
3.67 |
Log Po/w (SILICOS-IT) : |
3.89 |
Consensus Log Po/w : |
3.44 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.91 |
Solubility : |
0.0276 mg/ml ; 0.000122 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.09 |
Solubility : |
0.0184 mg/ml ; 0.0000811 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.07 |
Solubility : |
0.00193 mg/ml ; 0.00000851 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
1.91 |
Safety of [ 537712-98-4 ]