(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-3-((1-(2-(2-ch

Introduction

CAS No. :	1225208-94-5	MDL No. :	MFCD30533432
Formula :	C30H34ClN7O10S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBPPRLRVDVJOCL-FQRUVTKNSA-N
M.W :	752.21	Pubchem ID :	77843966
Synonyms :	S-649266	Chemical Name :	(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-3-((1-(2-(2-chloro-3,4-dihydroxybenzamido)ethyl)pyrrolidin-1-ium-1-yl)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	15
Num. H-bond acceptors :	12.0
Num. H-bond donors :	6.0
Molar Refractivity :	189.46
TPSA :	310.44 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) :	-12.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.21
Log Po/w (XLOGP3) :	-1.67
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-3.99
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	-1.51

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	1.79 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0346 mg/ml ; 0.000046 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0156 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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