Alternatived Products of [ 832740-15-5 ]
Product Details of [ 832740-15-5 ]
CAS No. : | 832740-15-5 |
MDL No. : | MFCD05667181 |
Formula : |
C9H8N2O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JBFVFIPIWPLRNB-UHFFFAOYSA-N |
M.W : |
160.17
|
Pubchem ID : | 16640638 |
Synonyms : |
|
Calculated chemistry of [ 832740-15-5 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
11 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
46.34 |
TPSA : |
52.05 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) : |
-6.32 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.55 |
Log Po/w (XLOGP3) : |
1.35 |
Log Po/w (WLOGP) : |
1.93 |
Log Po/w (MLOGP) : |
0.85 |
Log Po/w (SILICOS-IT) : |
1.73 |
Consensus Log Po/w : |
1.48 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.3 |
Solubility : |
0.81 mg/ml ; 0.00506 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.05 |
Solubility : |
1.44 mg/ml ; 0.00901 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.38 |
Solubility : |
0.066 mg/ml ; 0.000412 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.28 |
Safety of [ 832740-15-5 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P305+P351+P338-P280 |
UN#: | N/A |
Hazard Statements: | H319-H317 |
Packing Group: | N/A |
GHS Pictogram: |
|