Alternatived Products of [ 300816-15-3 ]
Product Details of [ 300816-15-3 ]
CAS No. : | 300816-15-3 |
MDL No. : | MFCD09038564 |
Formula : |
C25H27N3O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ODNICNWASXKNNQ-UHFFFAOYSA-N |
M.W : |
417.50
|
Pubchem ID : | 9953769 |
Synonyms : |
|
Chemical Name : | 6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one |
Calculated chemistry of [ 300816-15-3 ]
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
126.55 |
TPSA : |
67.6 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.8 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.08 |
Log Po/w (XLOGP3) : |
4.29 |
Log Po/w (WLOGP) : |
3.99 |
Log Po/w (MLOGP) : |
3.06 |
Log Po/w (SILICOS-IT) : |
4.75 |
Consensus Log Po/w : |
4.04 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.27 |
Solubility : |
0.00223 mg/ml ; 0.00000533 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.42 |
Solubility : |
0.00158 mg/ml ; 0.00000378 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.43 |
Solubility : |
0.00000155 mg/ml ; 0.0000000037 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.87 |
Safety of [ 300816-15-3 ]