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CAS No. : | 1246189-43-4 | MDL No. : | MFCD29917781 |
Formula : | C20H38O12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IRTAMFHIULAGCS-UHFFFAOYSA-N |
M.W : | 470.51 | Pubchem ID : | 118796285 |
Synonyms : |
|
Chemical Name : | HOOCCH2CH2O-PEG7-CH2CH2COOH |
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 27 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 110.48 |
TPSA : | 148.44 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) : | -10.56 cm/s |
Log Po/w (iLOGP) : | 4.25 |
Log Po/w (XLOGP3) : | -1.96 |
Log Po/w (WLOGP) : | 0.07 |
Log Po/w (MLOGP) : | -2.19 |
Log Po/w (SILICOS-IT) : | 2.71 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | 0.26 |
Solubility : | 855.0 mg/ml ; 1.82 mol/l |
Class : | Highly soluble |
Log S (Ali) : | -0.63 |
Solubility : | 109.0 mg/ml ; 0.232 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.69 |
Solubility : | 0.0956 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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