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CAS No. : | 73346-79-9 | MDL No. : | MFCD11977847 |
Formula : | C26H43LiO9 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XFIKMPRBSORKQP-JATHGWPISA-M |
M.W : | 506.56 | Pubchem ID : | 71311795 |
Synonyms : |
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.85 |
Num. rotatable bonds : | 17 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 129.16 |
TPSA : | 148.88 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) : | -7.25 cm/s |
Log Po/w (iLOGP) : | -9.64 |
Log Po/w (XLOGP3) : | 3.02 |
Log Po/w (WLOGP) : | 1.26 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 3.89 |
Consensus Log Po/w : | -0.12 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.76 |
Solubility : | 0.0878 mg/ml ; 0.000173 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.81 |
Solubility : | 0.000782 mg/ml ; 0.00000154 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.47 |
Solubility : | 1.7 mg/ml ; 0.00337 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | Packing Group: | N/A |
GHS Pictogram: |
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