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[ CAS No. 119478-56-7 ] {[proInfo.proName]}

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Chemical Structure| 119478-56-7
Chemical Structure| 119478-56-7
Structure of 119478-56-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 119478-56-7 ]

CAS No. :119478-56-7 MDL No. :MFCD08600005
Formula : C17H31N3O8S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 437.51 Pubchem ID :-
Synonyms :
SM 7338 trihydrate
Chemical Name :(4R,5S,6S)-3-(((3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate

Calculated chemistry of [ 119478-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 113.51
TPSA : 163.17 ?2

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 : No
Log Kp (skin permeation) : -11.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : -3.78
Log Po/w (WLOGP) : -1.26
Log Po/w (MLOGP) : -1.94
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : -1.1

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.22
Solubility : 734.0 mg/ml ; 1.68 mol/l
Class : Highly soluble
Log S (Ali) : 0.94
Solubility : 3850.0 mg/ml ; 8.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.47
Solubility : 148.0 mg/ml ; 0.337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.74

Safety of [ 119478-56-7 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P261-P272-P280-P284-P302+P352-P304+P340-P333+P313-P342+P311-P362+P364-P501 UN#:N/A
Hazard Statements:H317-H334 Packing Group:N/A
GHS Pictogram:
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