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CAS No. : | 33590-17-9 | MDL No. : | MFCD11111696 |
Formula : | C6H6N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CGAHECZATVXWIB-UHFFFAOYSA-N |
M.W : | 134.14 | Pubchem ID : | 584092 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.75 |
TPSA : | 43.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 0.51 |
Log Po/w (WLOGP) : | 0.43 |
Log Po/w (MLOGP) : | -0.15 |
Log Po/w (SILICOS-IT) : | 0.48 |
Consensus Log Po/w : | 0.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.66 |
Solubility : | 2.94 mg/ml ; 0.0219 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.99 |
Solubility : | 13.9 mg/ml ; 0.103 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.7 |
Solubility : | 2.71 mg/ml ; 0.0202 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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.
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