Alternatived Products of [ 1550998-45-2 ]
Product Details of [ 1550998-45-2 ]
CAS No. : | 1550998-45-2 |
MDL No. : | MFCD28625315 |
Formula : |
C8H7N3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CSLRQDDQDXYDPS-UHFFFAOYSA-N |
M.W : |
161.16
|
Pubchem ID : | 83872986 |
Synonyms : |
|
Calculated chemistry of [ 1550998-45-2 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
43.18 |
TPSA : |
47.26 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.51 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.45 |
Log Po/w (XLOGP3) : |
-0.32 |
Log Po/w (WLOGP) : |
0.93 |
Log Po/w (MLOGP) : |
-0.09 |
Log Po/w (SILICOS-IT) : |
0.73 |
Consensus Log Po/w : |
0.54 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.13 |
Solubility : |
12.0 mg/ml ; 0.0747 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.21 |
Solubility : |
99.0 mg/ml ; 0.614 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.04 |
Solubility : |
1.48 mg/ml ; 0.00916 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.72 |
Safety of [ 1550998-45-2 ]