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CAS No. : | 605661-81-2 | MDL No. : | MFCD13188728 |
Formula : | C7H6ClNO3 | Boiling Point : | 299.9±35.0°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 187.58 g/mol | Pubchem ID : | 20732224 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.7 |
TPSA : | 59.42 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) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 1.38 |
Log Po/w (XLOGP3) : | 1.31 |
Log Po/w (WLOGP) : | 1.44 |
Log Po/w (MLOGP) : | -0.36 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.61 mg/ml ; 0.00858 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.16 |
Solubility : | 1.3 mg/ml ; 0.00694 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.14 |
Solubility : | 1.35 mg/ml ; 0.00718 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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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