Alternatived Products of [ 171746-21-7 ]
Product Details of [ 171746-21-7 ]
CAS No. : | 171746-21-7 |
MDL No. : | MFCD00943817 |
Formula : |
C28H24O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NCEQLLNVRRTCKJ-UHFFFAOYSA-N |
M.W : |
392.49
|
Pubchem ID : | 177238 |
Synonyms : |
|
Chemical Name : | 4-((5,5-Dimethyl-8-(p-tolyl)-5,6-dihydronaphthalen-2-yl)ethynyl)benzoic acid |
Calculated chemistry of [ 171746-21-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.18 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
122.52 |
TPSA : |
37.3 ?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) : |
-3.75 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.25 |
Log Po/w (XLOGP3) : |
6.97 |
Log Po/w (WLOGP) : |
6.29 |
Log Po/w (MLOGP) : |
5.78 |
Log Po/w (SILICOS-IT) : |
7.04 |
Consensus Log Po/w : |
6.06 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-6.98 |
Solubility : |
0.0000414 mg/ml ; 0.000000106 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.57 |
Solubility : |
0.0000106 mg/ml ; 0.0000000271 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.83 |
Solubility : |
0.000000586 mg/ml ; 0.0000000015 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.82 |
Safety of [ 171746-21-7 ]