Alternatived Products of [ 1654725-02-6 ]
Product Details of [ 1654725-02-6 ]
CAS No. : | 1654725-02-6 |
MDL No. : | MFCD31630754 |
Formula : |
C16H20N4O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GHTGYZMBQPXTCQ-UHFFFAOYSA-N |
M.W : |
348.42
|
Pubchem ID : | 117857370 |
Synonyms : |
ABBV-974
|
Chemical Name : | N-(3-Carbamoyl-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide |
Calculated chemistry of [ 1654725-02-6 ]
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.44 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
91.63 |
TPSA : |
138.34 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.18 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.35 |
Log Po/w (XLOGP3) : |
1.75 |
Log Po/w (WLOGP) : |
2.11 |
Log Po/w (MLOGP) : |
0.7 |
Log Po/w (SILICOS-IT) : |
3.32 |
Consensus Log Po/w : |
1.85 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.15 |
Solubility : |
0.248 mg/ml ; 0.000713 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.27 |
Solubility : |
0.0186 mg/ml ; 0.0000534 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.67 |
Solubility : |
0.00743 mg/ml ; 0.0000213 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.48 |
Safety of [ 1654725-02-6 ]