1-(((6R,7R)-7-((Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido)-2-carboxy-8-oxo-5-th

Introduction

CAS No. :	113981-44-5	MDL No. :	MFCD00944908
Formula :	C19H18ClN9O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	551.99	Pubchem ID :	-
Synonyms :	SCE-2787 hydrochloride;Cefozopran hydrochloride	Chemical Name :	1-(((6R,7R)-7-((Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl)imidazo[1,2-b]pyridazin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.68
TPSA :	237.65 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) :	-9.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-2.06
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.835 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0341 mg/ml ; 0.0000617 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	7.24 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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