(6R,7R)-(pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-me

Introduction

CAS No. :	117467-28-4	MDL No. :	MFCD00933166
Formula :	C25H28N6O7S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	620.72	Pubchem ID :	-
Synonyms :	Cefditoren (Pivoxil);Cefditoren pivoxyl;ME 1207;Cefditoren pivaloyloxymethyl ester	Chemical Name :	(6R,7R)-(pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.4
Num. rotatable bonds :	13
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	158.63
TPSA :	257.18 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 :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.95
Solubility :	0.000692 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-9.8
Solubility :	0.0000000988 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0377 mg/ml ; 0.0000607 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.8

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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