(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

Introduction

CAS No. :	68373-14-8	MDL No. :	MFCD00867005
Formula :	C8H11NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKENQMMABCRJMK-RITPCOANSA-N
M.W :	233.24	Pubchem ID :	130313
Synonyms :	Sulbactam;CP45899;Penicillanic Acid Dioxide	Chemical Name :	(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.13
TPSA :	100.13 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) :	-8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	60.8 mg/ml ; 0.261 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	57.8 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	187.0 mg/ml ; 0.804 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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