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CAS No. : | 1195901-53-1 | MDL No. : | MFCD09026780 |
Formula : | C9H11BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KPGKNWBIPSLETQ-UHFFFAOYSA-N |
M.W : | 248.55 | Pubchem ID : | 44784832 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.01 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.13 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.78 |
Log Po/w (WLOGP) : | 3.04 |
Log Po/w (MLOGP) : | 3.07 |
Log Po/w (SILICOS-IT) : | 3.12 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.13 |
Solubility : | 0.0183 mg/ml ; 0.0000737 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.73 |
Solubility : | 0.0467 mg/ml ; 0.000188 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0181 mg/ml ; 0.0000728 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.79 |
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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