Alternatived Products of [ 17692-31-8 ]
Product Details of [ 17692-31-8 ]
CAS No. : | 17692-31-8 |
MDL No. : | MFCD00079124 |
Formula : |
C13H20N2O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | PTVWPYVOOKLBCG-UHFFFAOYSA-N |
M.W : |
236.31
|
Pubchem ID : | 3169 |
Synonyms : |
|
Chemical Name : | 3-(4-Phenylpiperazin-1-yl)propane-1,2-diol |
Calculated chemistry of [ 17692-31-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.54 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
74.64 |
TPSA : |
46.94 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.35 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.97 |
Log Po/w (XLOGP3) : |
0.55 |
Log Po/w (WLOGP) : |
-0.6 |
Log Po/w (MLOGP) : |
0.55 |
Log Po/w (SILICOS-IT) : |
0.79 |
Consensus Log Po/w : |
0.65 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.65 |
Solubility : |
5.3 mg/ml ; 0.0224 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.11 |
Solubility : |
18.4 mg/ml ; 0.078 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.89 |
Solubility : |
3.02 mg/ml ; 0.0128 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.31 |
Safety of [ 17692-31-8 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | |
Hazard Statements: | H302 |
Packing Group: | |
GHS Pictogram: |
|