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CAS No. : | 161805-78-3 | MDL No. : | N/A |
Formula : | C12H22ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SBYKMTUAOVCQGA-WPRPVWTQSA-N |
M.W : | 263.76 | Pubchem ID : | 10106831 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.31 |
TPSA : | 55.4 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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.8 |
Log Po/w (XLOGP3) : | 3.03 |
Log Po/w (WLOGP) : | 2.73 |
Log Po/w (MLOGP) : | 1.99 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.367 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0365 mg/ml ; 0.000138 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.219 mg/ml ; 0.000832 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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