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CAS No. : | 111865-47-5 | MDL No. : | MFCD00134423 |
Formula : | C10H16Br3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQESKQAHRXOSMS-UHFFFAOYSA-N |
M.W : | 389.95 | Pubchem ID : | 2756663 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 74.98 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.72 cm/s |
Log Po/w (iLOGP) : | -2.18 |
Log Po/w (XLOGP3) : | -0.06 |
Log Po/w (WLOGP) : | 0.44 |
Log Po/w (MLOGP) : | 0.04 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 0.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 1.53 mg/ml ; 0.00394 mol/l |
Class : | Soluble |
Log S (Ali) : | 0.51 |
Solubility : | 1260.0 mg/ml ; 3.24 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.039 mg/ml ; 0.0001 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |