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CAS No. : | 1416714-37-8 | MDL No. : | MFCD22689788 |
Formula : | C10H8BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XCLIAYPQTNUMFX-UHFFFAOYSA-N |
M.W : | 271.54 | Pubchem ID : | 83844990 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.2 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 2.73 |
Log Po/w (XLOGP3) : | 3.55 |
Log Po/w (WLOGP) : | 3.72 |
Log Po/w (MLOGP) : | 3.18 |
Log Po/w (SILICOS-IT) : | 3.22 |
Consensus Log Po/w : | 3.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.17 |
Solubility : | 0.0184 mg/ml ; 0.0000676 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.0668 mg/ml ; 0.000246 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.15 |
Solubility : | 0.0191 mg/ml ; 0.0000703 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |
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