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CAS No. : | 77214-82-5 | MDL No. : | MFCD01766290 |
Formula : | C21H21FeO9S3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FYMCOOOLDFPFPN-UHFFFAOYSA-K |
M.W : | 569.43 | Pubchem ID : | 173580 |
Synonyms : |
|
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 118.25 |
TPSA : | 196.74 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) : | -7.57 cm/s |
Log Po/w (iLOGP) : | -30.76 |
Log Po/w (XLOGP3) : | 3.1 |
Log Po/w (WLOGP) : | 5.94 |
Log Po/w (MLOGP) : | 3.36 |
Log Po/w (SILICOS-IT) : | 0.64 |
Consensus Log Po/w : | -3.55 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 2.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.52 |
Solubility : | 0.00173 mg/ml ; 0.00000304 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.9 |
Solubility : | 0.0000718 mg/ml ; 0.000000126 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -2.13 |
Solubility : | 4.22 mg/ml ; 0.00741 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
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: |
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