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[ CAS No. 40291-26-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40291-26-7
Chemical Structure| 40291-26-7
Structure of 40291-26-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40291-26-7 ]

CAS No. :40291-26-7 MDL No. :MFCD00191144
Formula : C17H16N2O7 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LZNYDJDSWANAND-LBPRGKRZSA-N
M.W : 360.32 Pubchem ID :1915413
Synonyms :
Chemical Name :(S)-1-Benzyl 2-(2,5-dioxopyrrolidin-1-yl) 5-oxopyrrolidine-1,2-dicarboxylate

Calculated chemistry of [ 40291-26-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.43
TPSA : 110.29 ?2

Pharmacokinetics

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) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.12
Solubility : 2.71 mg/ml ; 0.00753 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 1.35 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 1.25 mg/ml ; 0.00346 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.66

Safety of [ 40291-26-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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