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CAS No. : | 1347760-82-0 | MDL No. : | MFCD22201521 |
Formula : | C10H16O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CJNSWLAJTZVSRB-UHFFFAOYSA-N |
M.W : | 216.23 | Pubchem ID : | 60146217 |
Synonyms : |
|
Chemical Name : | 3-(2-(2-(Prop-2-yn-1-yloxy)ethoxy)ethoxy)propanoic acid |
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.7 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.37 |
TPSA : | 64.99 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.05 cm/s |
Log Po/w (iLOGP) : | 2.31 |
Log Po/w (XLOGP3) : | -0.61 |
Log Po/w (WLOGP) : | 0.22 |
Log Po/w (MLOGP) : | -0.09 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.14 |
Solubility : | 158.0 mg/ml ; 0.731 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.28 |
Solubility : | 113.0 mg/ml ; 0.521 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.4 |
Solubility : | 8.63 mg/ml ; 0.0399 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.07 |
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: |
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