Alternatived Products of [ 638-59-5 ]
Product Details of [ 638-59-5 ]
CAS No. : | 638-59-5 |
MDL No. : | MFCD00053737 |
Formula : |
C16H32O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IOUUIFSIQMVYKP-UHFFFAOYSA-N |
M.W : |
256.42
|
Pubchem ID : | 12531 |
Synonyms : |
|
Calculated chemistry of [ 638-59-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.94 |
Num. rotatable bonds : |
14 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
80.31 |
TPSA : |
26.3 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.14 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.18 |
Log Po/w (XLOGP3) : |
6.66 |
Log Po/w (WLOGP) : |
5.25 |
Log Po/w (MLOGP) : |
4.19 |
Log Po/w (SILICOS-IT) : |
5.4 |
Consensus Log Po/w : |
5.14 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.7 |
Solubility : |
0.0051 mg/ml ; 0.0000199 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.01 |
Solubility : |
0.0000248 mg/ml ; 0.0000000967 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.61 |
Solubility : |
0.000629 mg/ml ; 0.00000245 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.46 |
Categories