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CAS No. : | 331-26-0 | MDL No. : | MFCD16658882 |
Formula : | C7H5ClF3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BRHNMISYMABKDU-UHFFFAOYSA-N |
M.W : | 211.57 | Pubchem ID : | 13520288 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 42.54 |
TPSA : | 35.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.62 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 2.78 |
Log Po/w (WLOGP) : | 4.09 |
Log Po/w (MLOGP) : | 2.22 |
Log Po/w (SILICOS-IT) : | 2.34 |
Consensus Log Po/w : | 2.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.163 mg/ml ; 0.000771 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.141 mg/ml ; 0.000666 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.109 mg/ml ; 0.000515 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H227-H302+H312+H332 | Packing Group: | N/A |
GHS Pictogram: |
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