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CAS No. : | 102185-33-1 | MDL No. : | MFCD00036757 |
Formula : | C8H4BrClNNa2O4P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OAZUOCJOEUNDEK-UHFFFAOYSA-L |
M.W : | 370.43 | Pubchem ID : | 6097197 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.62 |
TPSA : | 98.02 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.35 cm/s |
Log Po/w (iLOGP) : | -13.75 |
Log Po/w (XLOGP3) : | 1.71 |
Log Po/w (WLOGP) : | 3.93 |
Log Po/w (MLOGP) : | 1.2 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | -0.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.45 |
Solubility : | 0.131 mg/ml ; 0.000353 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.153 mg/ml ; 0.000413 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.171 mg/ml ; 0.000462 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.59 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P271-P280 | UN#: | N/A |
Hazard Statements: | H319-H315-H335 | Packing Group: | N/A |
GHS Pictogram: |
A146656[ 38404-93-2 ]
5-Bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate
Reason: Free-salt