(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Introduction

CAS No. :	551-16-6	MDL No. :	MFCD00005176
Formula :	C8H12N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGHVIOIJCVXTGV-ALEPSDHESA-N
M.W :	216.26	Pubchem ID :	11082
Synonyms :	6-APA;NSC 50071;6β-Aminopenicillanic Acid;(+)-6-Aminopenicillanic Acid	Chemical Name :	(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.46
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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-2.08
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.2
Solubility :	339.0 mg/ml ; 1.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.32
Solubility :	451.0 mg/ml ; 2.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.31
Solubility :	441.0 mg/ml ; 2.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

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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