Alternatived Products of [ 884880-37-9 ]
Product Details of [ 884880-37-9 ]
CAS No. : | 884880-37-9 |
MDL No. : | MFCD00180722 |
Formula : |
C18H19NO5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GAPWKFLOMOFHGO-RFVHGSKJSA-N |
M.W : | 329.35 g/mol |
Pubchem ID : | 53486450 |
Synonyms : |
|
Calculated chemistry of [ 884880-37-9 ]
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
88.22 |
TPSA : |
84.86 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.48 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.3 |
Log Po/w (XLOGP3) : |
2.58 |
Log Po/w (WLOGP) : |
2.93 |
Log Po/w (MLOGP) : |
1.51 |
Log Po/w (SILICOS-IT) : |
2.53 |
Consensus Log Po/w : |
2.37 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.48 |
Solubility : |
0.109 mg/ml ; 0.00033 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.01 |
Solubility : |
0.0321 mg/ml ; 0.0000976 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.89 |
Solubility : |
0.00419 mg/ml ; 0.0000127 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.72 |
Safety of [ 884880-37-9 ]