Alternatived Products of [ 691900-59-1 ]
Product Details of [ 691900-59-1 ]
CAS No. : | 691900-59-1 |
MDL No. : | MFCD06659784 |
Formula : |
C9H7N3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QAJXYNLOGLGDCG-UHFFFAOYSA-N |
M.W : |
173.17
|
Pubchem ID : | 27274666 |
Synonyms : |
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Calculated chemistry of [ 691900-59-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
47.3 |
TPSA : |
61.7 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) : |
-6.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.1 |
Log Po/w (XLOGP3) : |
1.58 |
Log Po/w (WLOGP) : |
1.44 |
Log Po/w (MLOGP) : |
0.23 |
Log Po/w (SILICOS-IT) : |
1.94 |
Consensus Log Po/w : |
1.26 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.36 |
Solubility : |
0.764 mg/ml ; 0.00441 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.49 |
Solubility : |
0.565 mg/ml ; 0.00326 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.12 |
Solubility : |
0.131 mg/ml ; 0.000759 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.79 |
Safety of [ 691900-59-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|