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CAS No. : | 6136-37-4 | MDL No. : | |
Formula : | C6H6N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
M.W : | 166.14 | Pubchem ID : | 80220 |
Synonyms : |
1-MTX;1-MX
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.24 |
TPSA : | 83.54 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) : | -7.51 cm/s |
Log Po/w (iLOGP) : | 0.67 |
Log Po/w (XLOGP3) : | -0.27 |
Log Po/w (WLOGP) : | -1.05 |
Log Po/w (MLOGP) : | -0.88 |
Log Po/w (SILICOS-IT) : | 0.76 |
Consensus Log Po/w : | -0.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.25 |
Solubility : | 9.24 mg/ml ; 0.0556 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.03 |
Solubility : | 15.7 mg/ml ; 0.0943 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.53 |
Solubility : | 4.85 mg/ml ; 0.0292 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-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.
A1230107[ 1173018-69-3 ]
1-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3
Reason: Stable Isotope
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