Sodium (6R,7R)-3-(acetoxymethyl)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-t

Introduction

CAS No. :	64485-93-4	MDL No. :	MFCD00079073
Formula :	C16H16N5NaO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	477.45	Pubchem ID :	-
Synonyms :	Cefotaxim sodium;HR-756 sodium;CTX;Cefotaxime (sodium salt);HR-756	Chemical Name :	Sodium (6R,7R)-3-(acetoxymethyl)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.95
TPSA :	229.88 Ų

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) :	-10.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.33
Log Po/w (XLOGP3) :	-1.36
Log Po/w (WLOGP) :	-2.33
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	-3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	16.2 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-2.97
Solubility :	0.515 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	19.6 mg/ml ; 0.041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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