(6R,7R)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Introduction

CAS No. :	957-68-6	MDL No. :	MFCD00005177
Formula :	C10H12N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSHGZXNAXBPPDL-HZGVNTEJSA-N
M.W :	272.28	Pubchem ID :	441328
Synonyms :	7-ACA	Chemical Name :	(6R,7R)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.85
TPSA :	135.23 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 :	No
Log Kp (skin permeation) :	-10.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-4.03
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	-1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.27
Solubility :	5130.0 mg/ml ; 18.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.79
Solubility :	16800.0 mg/ml ; 61.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.12
Solubility :	357.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.13

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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