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

Introduction

CAS No. :	22252-43-3	MDL No. :	MFCD00151456
Formula :	C8H10N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVIAYEIXYQCDAN-CLZZGJSISA-N
M.W :	214.24	Pubchem ID :	33498
Synonyms :	7-ADCA	Chemical Name :	(6R,7R)-7-Amino-3-methyl-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 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.95
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) :	-9.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-3.12
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.86
Solubility :	1560.0 mg/ml ; 7.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.4
Solubility :	5370.0 mg/ml ; 25.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.2
Solubility :	343.0 mg/ml ; 1.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P261-P272-P280-P284-P302+P352-P342+P311-P362+P364-P304+P340-P333+P313	UN#:	N/A
Hazard Statements:	H317-H334	Packing Group:	N/A
GHS Pictogram:

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