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CAS No. : | 1315355-92-0 | MDL No. : | MFCD20230002 |
Formula : | C24H35N3O12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CBUSUMKXBREGEQ-UHFFFAOYSA-N |
M.W : | 557.55 | Pubchem ID : | 118798955 |
Synonyms : |
Mal-amido-PEG5-C2-NHS ester
|
Chemical Name : | 2,5-Dioxopyrrolidin-1-yl 1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-oxo-7,10,13,16,19-pentaoxa-4-azadocosan-22-oate |
Num. heavy atoms : | 39 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 24 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 136.91 |
TPSA : | 176.31 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -11.88 cm/s |
Log Po/w (iLOGP) : | 4.42 |
Log Po/w (XLOGP3) : | -3.07 |
Log Po/w (WLOGP) : | -2.26 |
Log Po/w (MLOGP) : | -2.35 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | -0.38 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | 0.22 |
Solubility : | 928.0 mg/ml ; 1.66 mol/l |
Class : | Highly soluble |
Log S (Ali) : | -0.07 |
Solubility : | 477.0 mg/ml ; 0.855 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.67 |
Solubility : | 0.119 mg/ml ; 0.000213 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |