Alternatived Products of [ 205-39-0 ]
Product Details of [ 205-39-0 ]
CAS No. : | 205-39-0 |
MDL No. : | MFCD00046916 |
Formula : |
C16H10O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XVWNNQQHTXDOLJ-UHFFFAOYSA-N |
M.W : |
218.25
|
Pubchem ID : | 268932 |
Synonyms : |
|
Calculated chemistry of [ 205-39-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
71.23 |
TPSA : |
13.14 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.69 |
Log Po/w (XLOGP3) : |
5.37 |
Log Po/w (WLOGP) : |
4.74 |
Log Po/w (MLOGP) : |
3.68 |
Log Po/w (SILICOS-IT) : |
4.48 |
Consensus Log Po/w : |
4.19 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.32 |
Solubility : |
0.00105 mg/ml ; 0.00000483 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.4 |
Solubility : |
0.00087 mg/ml ; 0.00000398 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.64 |
Solubility : |
0.0000494 mg/ml ; 0.000000226 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.69 |