Alternatived Products of [ 1913252-04-6 ]
Product Details of [ 1913252-04-6 ]
CAS No. : | 1913252-04-6 |
MDL No. : | MFCD31619231 |
Formula : |
C30H38N8O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LQTWDAYNGMMHLV-UHFFFAOYSA-N |
M.W : |
542.68
|
Pubchem ID : | 121322599 |
Synonyms : |
JQ-EZ-05
|
Calculated chemistry of [ 1913252-04-6 ]
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.43 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
165.54 |
TPSA : |
112.04 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.28 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.36 |
Log Po/w (XLOGP3) : |
3.28 |
Log Po/w (WLOGP) : |
2.79 |
Log Po/w (MLOGP) : |
2.42 |
Log Po/w (SILICOS-IT) : |
4.47 |
Consensus Log Po/w : |
3.46 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.07 |
Solubility : |
0.00467 mg/ml ; 0.0000086 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.31 |
Solubility : |
0.00267 mg/ml ; 0.00000492 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.66 |
Solubility : |
0.00000118 mg/ml ; 0.0000000022 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.44 |
Safety of [ 1913252-04-6 ]