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CAS No. : | 71879-46-4 | MDL No. : | MFCD21604234 |
Formula : | C8H17ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZYHSUNFANHIFI-UHFFFAOYSA-N |
M.W : | 192.69 | Pubchem ID : | 20569896 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.23 |
TPSA : | 32.34 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.65 |
Log Po/w (WLOGP) : | 0.64 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 0.46 |
Consensus Log Po/w : | 0.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.31 |
Solubility : | 9.39 mg/ml ; 0.0487 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 24.0 mg/ml ; 0.124 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.14 |
Solubility : | 14.1 mg/ml ; 0.0733 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
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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