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CAS No. : | 17692-37-4 | MDL No. : | MFCD00865434 |
Formula : | C18H20N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TVPFRFLDGAWGAM-UHFFFAOYSA-N |
M.W : | 280.36 | Pubchem ID : | 28692 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.28 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 89.1 |
TPSA : | 25.24 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 3.09 |
Log Po/w (XLOGP3) : | 3.04 |
Log Po/w (WLOGP) : | 3.11 |
Log Po/w (MLOGP) : | 3.24 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 3.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.72 |
Solubility : | 0.0531 mg/ml ; 0.000189 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.24 |
Solubility : | 0.163 mg/ml ; 0.000581 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.78 |
Solubility : | 0.000465 mg/ml ; 0.00000166 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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.
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