Sodium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate

Introduction

CAS No. :	1192491-61-4	MDL No. :	MFCD28900719
Formula :	C7H10N3NaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTCIKUMODPANKX-JBUOLDKXSA-M
M.W :	287.23	Pubchem ID :	24944097
Synonyms :	NXL-104;Avibactam (sodium salt);AVE-1330A	Chemical Name :	Sodium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.42
TPSA :	141.45 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) :	-9.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.08
Log Po/w (XLOGP3) :	-1.83
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-3.59
Consensus Log Po/w :	-2.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	154.0 mg/ml ; 0.537 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	68.5 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.68
Solubility :	13600.0 mg/ml ; 47.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.44

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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