Alternatived Products of [ 222180-19-0 ]
Product Details of [ 222180-19-0 ]
CAS No. : | 222180-19-0 |
MDL No. : | MFCD04039068 |
Formula : |
C14H10O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QOCUSJPHQSKJJR-UHFFFAOYSA-N |
M.W : |
226.23
|
Pubchem ID : | 2794721 |
Synonyms : |
|
Calculated chemistry of [ 222180-19-0 ]
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
64.22 |
TPSA : |
54.37 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) : |
-5.88 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.63 |
Log Po/w (XLOGP3) : |
2.54 |
Log Po/w (WLOGP) : |
2.86 |
Log Po/w (MLOGP) : |
2.46 |
Log Po/w (SILICOS-IT) : |
3.08 |
Consensus Log Po/w : |
2.51 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.85 |
Water Solubility
Log S (ESOL) : |
-3.17 |
Solubility : |
0.154 mg/ml ; 0.000681 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.33 |
Solubility : |
0.106 mg/ml ; 0.000469 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.24 |
Solubility : |
0.0129 mg/ml ; 0.000057 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.73 |
Safety of [ 222180-19-0 ]