Sodium (6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azab

Introduction

CAS No. :	33564-30-6	MDL No. :	MFCD00079042
Formula :	C16H16N3NaO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	449.43	Pubchem ID :	-
Synonyms :	MK-306;Cenomycin;Merck Sharp and Dohme Brand of Cefoxitin Sodium;Merck Frosst Brand of Cefoxitin Sodium;Merck Brand of Cefoxitin Sodium;Sodium, Cefoxitin;MSD Brand of Cefoxitin Sodium;Cefoxitin sodium salt;Merxin;Farmoxin;Betacef;Cefoxitin (sodium salt)	Chemical Name :	Sodium (6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.4
TPSA :	204.63 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 :	No
Log Kp (skin permeation) :	-9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.46
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	-1.62
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	3.2 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0668 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	5.28 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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