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CAS No. : | 514209-40-6 | MDL No. : | MFCD06797777 |
Formula : | C13H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QFGAZCPGMRUCDN-UHFFFAOYSA-N |
M.W : | 234.29 | Pubchem ID : | 4769784 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.91 |
TPSA : | 43.78 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.57 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | -1.18 |
Log Po/w (WLOGP) : | 0.22 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 1.24 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.61 |
Solubility : | 57.2 mg/ml ; 0.244 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.75 |
Solubility : | 1330.0 mg/ml ; 5.67 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.35 |
Solubility : | 1.04 mg/ml ; 0.00445 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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