Alternatived Products of [ 38690-77-6 ]
Product Details of [ 38690-77-6 ]
CAS No. : | 38690-77-6 |
MDL No. : | MFCD00001816 |
Formula : |
C18H17NO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XQRFASOUJIKXRE-UHFFFAOYSA-N |
M.W : |
279.33
|
Pubchem ID : | 170098 |
Synonyms : |
|
Calculated chemistry of [ 38690-77-6 ]
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
81.94 |
TPSA : |
50.09 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.5 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.36 |
Log Po/w (XLOGP3) : |
4.93 |
Log Po/w (WLOGP) : |
4.12 |
Log Po/w (MLOGP) : |
3.71 |
Log Po/w (SILICOS-IT) : |
4.56 |
Consensus Log Po/w : |
4.14 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.7 |
Solubility : |
0.00551 mg/ml ; 0.0000197 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.72 |
Solubility : |
0.000534 mg/ml ; 0.00000191 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.29 |
Solubility : |
0.000144 mg/ml ; 0.000000514 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.24 |