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CAS No. : | 956508-33-1 | MDL No. : | MFCD03170175 |
Formula : | C8H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VLJUREBBXZBMFQ-UHFFFAOYSA-N |
M.W : | 168.19 | Pubchem ID : | 5230534 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.81 |
TPSA : | 55.12 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) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | 1.13 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 0.4 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -1.77 |
Solubility : | 2.85 mg/ml ; 0.0169 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.88 |
Solubility : | 2.21 mg/ml ; 0.0131 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.99 |
Solubility : | 17.3 mg/ml ; 0.103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
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: |
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