Alternatived Products of [ 331771-20-1 ]
Product Details of [ 331771-20-1 ]
CAS No. : | 331771-20-1 |
MDL No. : | MFCD08703125 |
Formula : |
C29H31N5O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OGNYUTNQZVRGMN-UHFFFAOYSA-N |
M.W : |
513.59
|
Pubchem ID : | 9914412 |
Synonyms : |
|
Chemical Name : | N-(4-((6-Methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl)amino)phenyl)benzamide |
Calculated chemistry of [ 331771-20-1 ]
Physicochemical Properties
Num. heavy atoms : |
38 |
Num. arom. heavy atoms : |
22 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
150.9 |
TPSA : |
97.84 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) : |
-6.44 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.14 |
Log Po/w (XLOGP3) : |
4.21 |
Log Po/w (WLOGP) : |
4.16 |
Log Po/w (MLOGP) : |
2.21 |
Log Po/w (SILICOS-IT) : |
3.97 |
Consensus Log Po/w : |
3.74 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.38 |
Solubility : |
0.00215 mg/ml ; 0.00000418 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.97 |
Solubility : |
0.000545 mg/ml ; 0.00000106 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-9.49 |
Solubility : |
0.000000167 mg/ml ; 0.0000000003 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.56 |
Safety of [ 331771-20-1 ]