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CAS No. : | 633-66-9 | MDL No. : | |
Formula : | C20H19NO8S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JISRTQBQFQMSLG-UHFFFAOYSA-M |
M.W : | 433.43 | Pubchem ID : | 12457 |
Synonyms : |
Natural Yellow 18 sulfate;Umbellatine Sulfate
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 107.24 |
TPSA : | 126.61 Ų |
GI absorption : | High |
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) : | -7.35 cm/s |
Log Po/w (iLOGP) : | -3.96 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 3.18 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 1.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.2 |
Solubility : | 0.0273 mg/ml ; 0.0000629 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.53 |
Solubility : | 0.0127 mg/ml ; 0.0000292 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.92 |
Solubility : | 0.000515 mg/ml ; 0.00000119 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | Packing Group: | N/A |
GHS Pictogram: |
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