Alternatived Products of [ 173306-43-9 ]
Product Details of [ 173306-43-9 ]
CAS No. : | 173306-43-9 |
MDL No. : | |
Formula : |
C22H28
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CLRHFAMMZFURPE-UHFFFAOYSA-N |
M.W : |
292.46
|
Pubchem ID : | 20539034 |
Synonyms : |
|
Calculated chemistry of [ 173306-43-9 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.45 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
98.15 |
TPSA : |
0.0 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-2.56 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.22 |
Log Po/w (XLOGP3) : |
7.78 |
Log Po/w (WLOGP) : |
6.74 |
Log Po/w (MLOGP) : |
6.82 |
Log Po/w (SILICOS-IT) : |
6.57 |
Consensus Log Po/w : |
6.42 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.69 |
Solubility : |
0.0000591 mg/ml ; 0.000000202 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.62 |
Solubility : |
0.00000694 mg/ml ; 0.0000000237 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.7 |
Solubility : |
0.00000589 mg/ml ; 0.0000000201 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.1 |
Safety of [ 173306-43-9 ]