Alternatived Products of [ 2361977-52-6 ]
Product Details of [ 2361977-52-6 ]
CAS No. : | 2361977-52-6 |
MDL No. : | MFCD32695664 |
Formula : |
C6H10N3OP
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CC(C1=NN(C)C2=NC=CC=C21)=O |
M.W : | 171.14 g/mol |
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of of [ 2361977-52-6 ]
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
45.4 |
TPSA : |
78.68 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.12 |
Log Po/w (XLOGP3) : |
-1.22 |
Log Po/w (WLOGP) : |
0.31 |
Log Po/w (MLOGP) : |
-1.28 |
Log Po/w (SILICOS-IT) : |
0.12 |
Consensus Log Po/w : |
-0.19 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.47 |
Solubility : |
58.0 mg/ml ; 0.339 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
0.06 |
Solubility : |
198.0 mg/ml ; 1.15 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-2.08 |
Solubility : |
1.42 mg/ml ; 0.00832 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.9 |
Safety of [ 2361977-52-6 ]