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[ CAS No. 1315355-92-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1315355-92-0
Chemical Structure| 1315355-92-0
Structure of 1315355-92-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1315355-92-0 ]

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

Calculated chemistry of [ 1315355-92-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.63

Safety of [ 1315355-92-0 ]

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:
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