Alternatived Products of [ 173186-91-9 ]
Product Details of [ 173186-91-9 ]
| CAS No. : | 173186-91-9 |
MDL No. : | MFCD09908040 |
| Formula : |
C14H19NO
|
Boiling Point : |
No data available |
| Linear Structure Formula : | - |
InChI Key : | YKQMBPQMCWGNDY-UHFFFAOYSA-N |
| M.W : |
217.31
|
Pubchem ID : | 9794413 |
| Synonyms : |
|
Calculated chemistry of [ 173186-91-9 ] Expand+
Physicochemical Properties
| Num. heavy atoms : |
16 |
| Num. arom. heavy atoms : |
6 |
| Fraction Csp3 : |
0.5 |
| Num. rotatable bonds : |
2 |
| Num. H-bond acceptors : |
2.0 |
| Num. H-bond donors : |
0.0 |
| Molar Refractivity : |
69.69 |
| TPSA : |
20.31 ?2 |
Pharmacokinetics
| GI absorption : |
High |
| BBB permeant : |
Yes |
| P-gp substrate : |
No |
| CYP1A2 inhibitor : |
No |
| CYP2C19 inhibitor : |
No |
| CYP2C9 inhibitor : |
No |
| CYP2D6 inhibitor : |
Yes |
| CYP3A4 inhibitor : |
No |
| Log Kp (skin permeation) : |
-6.11 cm/s |
Lipophilicity
| Log Po/w (iLOGP) : |
2.56 |
| Log Po/w (XLOGP3) : |
2.14 |
| Log Po/w (WLOGP) : |
1.95 |
| Log Po/w (MLOGP) : |
2.19 |
| Log Po/w (SILICOS-IT) : |
3.1 |
| Consensus Log Po/w : |
2.39 |
Druglikeness
| Lipinski : |
0.0 |
| Ghose : |
None |
| Veber : |
0.0 |
| Egan : |
0.0 |
| Muegge : |
0.0 |
| Bioavailability Score : |
0.55 |
Water Solubility
| Log S (ESOL) : |
-2.68 |
| Solubility : |
0.453 mg/ml ; 0.00208 mol/l |
| Class : |
Soluble |
| Log S (Ali) : |
-2.2 |
| Solubility : |
1.38 mg/ml ; 0.00633 mol/l |
| Class : |
Soluble |
| Log S (SILICOS-IT) : |
-4.18 |
| Solubility : |
0.0142 mg/ml ; 0.0000653 mol/l |
| Class : |
Moderately soluble |
Medicinal Chemistry
| PAINS : |
0.0 alert |
| Brenk : |
0.0 alert |
| Leadlikeness : |
1.0 |
| Synthetic accessibility : |
1.26 |
Safety of [ 173186-91-9 ]
Application In Synthesis of [ 173186-91-9 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
- Downstream synthetic route of [ 173186-91-9 ]
- 1
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[ 173186-91-9 ]
-
[ 473838-66-3 ]
