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CAS No. : | 69659-80-9 | MDL No. : | MFCD09028094 |
Formula : | C19H17NaO6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AZEZEAABTDXEHR-UHFFFAOYSA-M |
M.W : | 396.39 | Pubchem ID : | 23669322 |
Synonyms : |
Sodium Tanshinone IIA sulfonate;Tanshinone IIA sodium sulfonate;DS-201;Danshen-201;Tanshinone II A sulfonate;TIIAS;Sulfotanshinone sodium II-A;Tanshinone IIA sulfonate (sodium salt)
|
Chemical Name : | Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate |
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.37 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 92.71 |
TPSA : | 112.86 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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | -9.97 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 4.23 |
Log Po/w (MLOGP) : | 1.49 |
Log Po/w (SILICOS-IT) : | 3.71 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.68 |
Solubility : | 0.00826 mg/ml ; 0.0000208 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.46 |
Solubility : | 0.00138 mg/ml ; 0.00000347 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.01 |
Solubility : | 0.000388 mg/ml ; 0.000000979 mol/l |
Class : | Poorly soluble |
PAINS : | 2.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.83 |
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: |
A1369853[ 105937-56-2 ]
1,6,6-Trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
Reason: Free-salt
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