Alternatived Products of [ 141981-64-8 ]
Product Details of [ 141981-64-8 ]
CAS No. : | 141981-64-8 |
MDL No. : | MFCD07784001 |
Formula : |
C14H11BO2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | PKWBMOXZIMVOJT-UHFFFAOYSA-N |
M.W : |
222.05
|
Pubchem ID : | 9855952 |
Synonyms : |
|
Calculated chemistry of [ 141981-64-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
14 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
71.28 |
TPSA : |
40.46 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.29 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
3.33 |
Log Po/w (WLOGP) : |
1.67 |
Log Po/w (MLOGP) : |
2.26 |
Log Po/w (SILICOS-IT) : |
1.39 |
Consensus Log Po/w : |
1.73 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.86 |
Solubility : |
0.0308 mg/ml ; 0.000139 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.86 |
Solubility : |
0.0309 mg/ml ; 0.000139 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.65 |
Solubility : |
0.00501 mg/ml ; 0.0000225 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.98 |
Safety of [ 141981-64-8 ]