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

Introduction

CAS No. :	53994-69-7	MDL No. :	MFCD09039101
Formula :	C7H7ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQSAFIZCBAZPMY-AWFVSMACSA-N
M.W :	234.66	Pubchem ID :	6998927
Synonyms :	7-ACCA	Chemical Name :	(6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.94
TPSA :	108.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-2.83
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.55
Solubility :	840.0 mg/ml ; 3.58 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	2940.0 mg/ml ; 12.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	222.0 mg/ml ; 0.946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

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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