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CAS No. : | 69227-51-6 | MDL No. : | MFCD03095384 |
Formula : | C7H16BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KHJQQUGSPDBDRM-UHFFFAOYSA-M |
M.W : | 194.11 | Pubchem ID : | 112264 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.44 |
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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | -3.53 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | -2.13 |
Log Po/w (MLOGP) : | -1.7 |
Log Po/w (SILICOS-IT) : | 1.4 |
Consensus Log Po/w : | -0.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.3 |
Solubility : | 0.972 mg/ml ; 0.00501 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.73 |
Solubility : | 3.61 mg/ml ; 0.0186 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.17 |
Solubility : | 1.32 mg/ml ; 0.00682 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P202-P201-P280-P308+P313-P405 | UN#: | N/A |
Hazard Statements: | H341 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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