Alternatived Products of [ 781613-23-8 ]
Product Details of [ 781613-23-8 ]
CAS No. : | 781613-23-8 |
MDL No. : | MFCD22124889 |
Formula : |
C24H25Cl2FN4O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HVXKQKFEHMGHSL-GOOCMWNKSA-N |
M.W : |
491.39
|
Pubchem ID : | 10458325 |
Synonyms : |
EXEL-7647;XL647;KD-019
|
Chemical Name : | N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl)methoxy)quinazolin-4-amine |
Calculated chemistry of [ 781613-23-8 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.42 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
133.08 |
TPSA : |
59.51 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.19 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.37 |
Log Po/w (XLOGP3) : |
5.79 |
Log Po/w (WLOGP) : |
5.83 |
Log Po/w (MLOGP) : |
4.24 |
Log Po/w (SILICOS-IT) : |
4.97 |
Consensus Log Po/w : |
5.04 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.5 |
Solubility : |
0.000156 mg/ml ; 0.000000318 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-6.81 |
Solubility : |
0.0000762 mg/ml ; 0.000000155 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.48 |
Solubility : |
0.00000161 mg/ml ; 0.0000000033 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.44 |
Safety of [ 781613-23-8 ]