Alternatived Products of [ 122648-99-1 ]
Product Details of [ 122648-99-1 ]
CAS No. : | 122648-99-1 |
MDL No. : | MFCD00028944 |
Formula : |
C34H22
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | VIZUPBYFLORCRA-UHFFFAOYSA-N |
M.W : |
430.54
|
Pubchem ID : | 21881242 |
Synonyms : |
|
UV : | 375, 395 nm (in THF) |
FL : | 425 nm (in THF) |
Materials Type : | Host |
Calculated chemistry of [ 122648-99-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
34 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
147.34 |
TPSA : |
0.0 ?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 : |
No |
Log Kp (skin permeation) : |
-1.14 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.55 |
Log Po/w (XLOGP3) : |
10.96 |
Log Po/w (WLOGP) : |
9.63 |
Log Po/w (MLOGP) : |
8.66 |
Log Po/w (SILICOS-IT) : |
9.13 |
Consensus Log Po/w : |
8.59 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-10.02 |
Solubility : |
0.0000000409 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Log S (Ali) : |
-10.92 |
Solubility : |
0.0000000051 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-14.03 |
Solubility : |
0.0 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.39 |
Safety of [ 122648-99-1 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | |
Hazard Statements: | H302 |
Packing Group: | |
GHS Pictogram: |
|