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CAS No. : | 50-44-2 | MDL No. : | MFCD00233552 |
Formula : | C5H4N4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GLVAUDGFNGKCSF-UHFFFAOYSA-N |
M.W : | 152.18 | Pubchem ID : | 667490 |
Synonyms : |
6-MP;Mercaptopurine;6-thiopurine;6-Thiohypoxanthine
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.07 |
TPSA : | 89.45 Ų |
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) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 0.44 |
Log Po/w (XLOGP3) : | 0.01 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | -0.75 |
Log Po/w (SILICOS-IT) : | 2.78 |
Consensus Log Po/w : | 0.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.46 |
Solubility : | 5.33 mg/ml ; 0.035 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.44 |
Solubility : | 5.52 mg/ml ; 0.0363 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.26 |
Solubility : | 0.838 mg/ml ; 0.00551 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.