Alternatived Products of [ 1206711-16-1 ]
Product Details of [ 1206711-16-1 ]
CAS No. : | 1206711-16-1 |
MDL No. : | MFCD18384963 |
Formula : |
C24H20N4O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JMIFGARJSWXZSH-UHFFFAOYSA-N |
M.W : |
380.44
|
Pubchem ID : | 50997747 |
Synonyms : |
BMP Inhibitor II;VU036482;DorsoMorphin Homolog 1
|
Chemical Name : | 4-(6-(4-Isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline |
Calculated chemistry of [ 1206711-16-1 ]
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
25 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
115.27 |
TPSA : |
52.31 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.34 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.75 |
Log Po/w (XLOGP3) : |
4.62 |
Log Po/w (WLOGP) : |
5.4 |
Log Po/w (MLOGP) : |
3.51 |
Log Po/w (SILICOS-IT) : |
4.47 |
Consensus Log Po/w : |
4.35 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.48 |
Solubility : |
0.00125 mg/ml ; 0.00000329 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.44 |
Solubility : |
0.00137 mg/ml ; 0.0000036 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.55 |
Solubility : |
0.00000107 mg/ml ; 0.0000000028 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.9 |
Safety of [ 1206711-16-1 ]