Alternatived Products of [ 145698-42-6 ]
Product Details of [ 145698-42-6 ]
CAS No. : | 145698-42-6 |
MDL No. : | MFCD17392901 |
Formula : |
C16H12F2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BQBFWCWEKVUCLZ-UHFFFAOYSA-N |
M.W : |
242.26
|
Pubchem ID : | 57953581 |
Synonyms : |
|
Calculated chemistry of [ 145698-42-6 ]
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
68.55 |
TPSA : |
0.0 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.27 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.48 |
Log Po/w (XLOGP3) : |
4.94 |
Log Po/w (WLOGP) : |
4.85 |
Log Po/w (MLOGP) : |
5.62 |
Log Po/w (SILICOS-IT) : |
5.59 |
Consensus Log Po/w : |
4.89 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.88 |
Solubility : |
0.00318 mg/ml ; 0.0000131 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.68 |
Solubility : |
0.00509 mg/ml ; 0.000021 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.35 |
Solubility : |
0.000107 mg/ml ; 0.000000443 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.48 |
Safety of [ 145698-42-6 ]