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CAS No. : | 494209-39-1 | MDL No. : | MFCD29034901 |
Formula : | C6H13ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MONWWZXCWPTRDY-JBUOLDKXSA-N |
M.W : | 164.63 | Pubchem ID : | 129706039 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.42 |
TPSA : | 69.11 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.43 |
Log Po/w (WLOGP) : | 0.4 |
Log Po/w (MLOGP) : | -0.05 |
Log Po/w (SILICOS-IT) : | -0.32 |
Consensus Log Po/w : | 0.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.07 |
Solubility : | 14.2 mg/ml ; 0.086 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.45 |
Solubility : | 5.86 mg/ml ; 0.0356 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.0 |
Solubility : | 165.0 mg/ml ; 1.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312+P330-P501 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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