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[ CAS No. 153773-82-1 ] {[proInfo.proName]}

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Chemical Structure| 153773-82-1
Chemical Structure| 153773-82-1
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Product Details of [ 153773-82-1 ]

CAS No. :153773-82-1 MDL No. :MFCD09475566
Formula : C22H24N3NaO7S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 497.50 Pubchem ID :-
Synonyms :
L-749345;MK-826
Chemical Name :Sodium (4R,5S,6S)-3-(((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Calculated chemistry of [ 153773-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 125.7
TPSA : 184.4 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -13.88
Log Po/w (XLOGP3) : -1.46
Log Po/w (WLOGP) : -1.35
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : -3.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.61
Solubility : 12.3 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 6.14 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 3.02 mg/ml ; 0.00607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.39

Safety of [ 153773-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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