Alternatived Products of [ 1363380-93-1 ]
Product Details of [ 1363380-93-1 ]
CAS No. : | 1363380-93-1 |
MDL No. : | MFCD23105879 |
Formula : |
C11H17NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YQTHBUWNYDZION-UHFFFAOYSA-N |
M.W : | 211.26 g/mol |
Pubchem ID : | 72207765 |
Synonyms : |
|
Calculated chemistry of [ 1363380-93-1 ]
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.82 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
59.52 |
TPSA : |
46.61 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.18 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.37 |
Log Po/w (XLOGP3) : |
0.58 |
Log Po/w (WLOGP) : |
1.35 |
Log Po/w (MLOGP) : |
1.05 |
Log Po/w (SILICOS-IT) : |
1.41 |
Consensus Log Po/w : |
1.35 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.32 |
Solubility : |
10.2 mg/ml ; 0.0482 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.13 |
Solubility : |
15.6 mg/ml ; 0.0738 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.66 |
Solubility : |
4.62 mg/ml ; 0.0219 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.59 |
Safety of [ 1363380-93-1 ]