Alternatived Products of [ 82598-08-1 ]
Product Details of [ 82598-08-1 ]
CAS No. : | 82598-08-1 |
MDL No. : | MFCD16036281 |
Formula : |
C18H34O
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | ZGQDWQYYUGUDAA-UHFFFAOYSA-N |
M.W : |
266.46
|
Pubchem ID : | 5133859 |
Synonyms : |
|
Calculated chemistry of [ 82598-08-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
85.57 |
TPSA : |
20.23 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.1 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.0 |
Log Po/w (XLOGP3) : |
6.79 |
Log Po/w (WLOGP) : |
5.17 |
Log Po/w (MLOGP) : |
4.54 |
Log Po/w (SILICOS-IT) : |
4.73 |
Consensus Log Po/w : |
5.05 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.37 |
Solubility : |
0.00113 mg/ml ; 0.00000423 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.02 |
Solubility : |
0.0000253 mg/ml ; 0.0000000951 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-4.13 |
Solubility : |
0.0198 mg/ml ; 0.0000741 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.57 |