Alternatived Products of [ 130931-83-8 ]
Product Details of [ 130931-83-8 ]
CAS No. : | 130931-83-8 |
MDL No. : | MFCD00211275 |
Formula : |
C6H7NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DDUFYKNOXPZZIW-CRCLSJGQSA-N |
M.W : |
109.13
|
Pubchem ID : | 11789150 |
Synonyms : |
|
Calculated chemistry of [ 130931-83-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
33.17 |
TPSA : |
29.1 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.92 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.21 |
Log Po/w (XLOGP3) : |
0.07 |
Log Po/w (WLOGP) : |
-0.32 |
Log Po/w (MLOGP) : |
0.37 |
Log Po/w (SILICOS-IT) : |
0.73 |
Consensus Log Po/w : |
0.41 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.56 |
Solubility : |
30.0 mg/ml ; 0.275 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.23 |
Solubility : |
63.5 mg/ml ; 0.582 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.49 |
Solubility : |
35.6 mg/ml ; 0.326 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.12 |
Safety of [ 130931-83-8 ]