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CAS No. : | 63208-82-2 | MDL No. : | MFCD00417851 |
Formula : | C16H19BrN2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HAGVCKULCLQGRF-UHFFFAOYSA-N |
M.W : | 367.30 | Pubchem ID : | 9929138 |
Synonyms : |
Pifithrin hydrobromide;PFTα hydrobromide;PFT-alpha;Pifithrin-alpha;PFT-α;Pifithrin-α;Pifithrin-α hydrobromide
|
Chemical Name : | 2-(2-Imino-4,5,6,7-tetrahydrobenzothiazol-3-yl)-1-p-tolylethanone Hydrobromide |
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 92.25 |
TPSA : | 74.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.3 |
Log Po/w (WLOGP) : | 4.06 |
Log Po/w (MLOGP) : | 2.7 |
Log Po/w (SILICOS-IT) : | 4.95 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.02 |
Solubility : | 0.00354 mg/ml ; 0.00000964 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.57 |
Solubility : | 0.00099 mg/ml ; 0.0000027 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.88 |
Solubility : | 0.00482 mg/ml ; 0.0000131 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.3 |
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: |
* 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.
A965123[ 206983-57-5 ]
2-(2-Imino-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)-1-(p-tolyl)ethanone
Reason: Free-salt