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[ CAS No. 1137109-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1137109-21-7
Chemical Structure| 1137109-21-7
Structure of 1137109-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1137109-21-7 ]

CAS No. :1137109-21-7 MDL No. :MFCD11041093
Formula : C26H39N3O13 Boiling Point : -
Linear Structure Formula :- InChI Key :AVCPTIUOZBWCKE-UHFFFAOYSA-N
M.W : 601.60 Pubchem ID :77078209
Synonyms :
Mal-amido-PEG6-NHS ester

Calculated chemistry of [ 1137109-21-7 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 27
Num. H-bond acceptors : 13.0
Num. H-bond donors : 1.0
Molar Refractivity : 147.61
TPSA : 185.54 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) : -12.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.43
Log Po/w (XLOGP3) : -3.22
Log Po/w (WLOGP) : -2.25
Log Po/w (MLOGP) : -2.67
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : -0.39

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.24
Solubility : 1050.0 mg/ml ; 1.74 mol/l
Class : Highly soluble
Log S (Ali) : -0.11
Solubility : 471.0 mg/ml ; 0.783 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0412 mg/ml ; 0.0000685 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.92

Safety of [ 1137109-21-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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