Alternatived Products of [ 40470-68-6 ]
Product Details of [ 40470-68-6 ]
CAS No. : | 40470-68-6 |
MDL No. : | MFCD23160777 |
Formula : |
C30H26O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | HZAWHDJKNZWAAR-YHARCJFQSA-N |
M.W : |
418.53
|
Pubchem ID : | 6441620 |
Synonyms : |
|
Calculated chemistry of [ 40470-68-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.07 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
135.6 |
TPSA : |
18.46 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-3.15 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
5.04 |
Log Po/w (XLOGP3) : |
8.03 |
Log Po/w (WLOGP) : |
7.28 |
Log Po/w (MLOGP) : |
5.87 |
Log Po/w (SILICOS-IT) : |
7.96 |
Consensus Log Po/w : |
6.84 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.59 |
Solubility : |
0.0000108 mg/ml ; 0.0000000259 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.27 |
Solubility : |
0.00000224 mg/ml ; 0.0000000054 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.29 |
Solubility : |
0.0000000216 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.29 |