Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-

Introduction

CAS No. :	37091-65-9	MDL No. :	MFCD07793330
Formula :	C20H22N5NaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVOCNBWUHNCKJM-XFAPPKAWSA-M
M.W :	483.47	Pubchem ID :	23685176
Synonyms :	Azlocillin Sodium;Sodium azlocillin;Azlocillin (sodium salt)	Chemical Name :	Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.54
TPSA :	176.28 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) :	-9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.33
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-2.71
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	-2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	1.57 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.228 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	1.27 mg/ml ; 0.00263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine