Alternatived Products of [ 1169562-71-3 ]
Product Details of [ 1169562-71-3 ]
CAS No. : | 1169562-71-3 |
MDL No. : | MFCD28023577 |
Formula : |
C14H13Cl2N3O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
326.18
|
Pubchem ID : | - |
Synonyms : |
BMS-863233;XL413;BMS-863233 hydrochloride
|
Chemical Name : | (S)-8-Chloro-2-(pyrrolidin-2-yl)benzofuro[3,2-d]pyrimidin-4(3H)-one xhydrochloride |
Calculated chemistry of [ 1169562-71-3 ]
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
13 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
88.1 |
TPSA : |
70.92 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.17 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.98 |
Log Po/w (WLOGP) : |
2.84 |
Log Po/w (MLOGP) : |
2.06 |
Log Po/w (SILICOS-IT) : |
3.55 |
Consensus Log Po/w : |
2.29 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.13 |
Solubility : |
0.0241 mg/ml ; 0.0000738 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.13 |
Solubility : |
0.024 mg/ml ; 0.0000736 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.67 |
Solubility : |
0.000705 mg/ml ; 0.00000216 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 1169562-71-3 ]