(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-8-oxo-3-vinyl-5-thia-1-az

Introduction

CAS No. :	79350-37-1	MDL No. :	MFCD00865020
Formula :	C16H15N5O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKBVVJOGVLARMR-QSWIMTSFSA-N
M.W :	453.45	Pubchem ID :	5362065
Synonyms :	FK-027;FR-17027;Trihydrate, Cefixime;Suprax;Unixime;Cefixoral;Cefixim;Cefspan;Cephoral;Cefiximum;Cefixima;CL-284635	Chemical Name :	(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	109.91
TPSA :	238.05 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) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	8.02 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-3.84
Solubility :	0.0649 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	81.4 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.81

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P272-P280-P284-P302+P352-P304+P340+P312	UN#:	N/A
Hazard Statements:	H317-H334	Packing Group:	N/A
GHS Pictogram:

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