Alternatived Products of [ 75937-12-1 ]
Product Details of [ 75937-12-1 ]
CAS No. : | 75937-12-1 |
MDL No. : | MFCD01862954 |
Formula : |
C11H23NO3
|
Boiling Point : |
- |
Linear Structure Formula : | NH3O(CH2)6C5H8O2 |
InChI Key : | BDLPJHZUTLGFON-UHFFFAOYSA-N |
M.W : |
217.31
|
Pubchem ID : | 4146612 |
Synonyms : |
|
Chemical Name : | Boc-Ahx-ol |
Calculated chemistry of [ 75937-12-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.91 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
60.67 |
TPSA : |
58.56 ?2 |
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) : |
-6.44 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.88 |
Log Po/w (XLOGP3) : |
1.67 |
Log Po/w (WLOGP) : |
2.06 |
Log Po/w (MLOGP) : |
1.55 |
Log Po/w (SILICOS-IT) : |
1.63 |
Consensus Log Po/w : |
1.96 |
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 : |
4.92 mg/ml ; 0.0226 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.51 |
Solubility : |
0.666 mg/ml ; 0.00306 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.69 |
Solubility : |
0.442 mg/ml ; 0.00203 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.2 |
Safety of [ 75937-12-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|