(Pivaloyloxy)methyl (2S,5R,6R)-6-((azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicycl

Introduction

CAS No. :	32887-03-9	MDL No. :	MFCD01682071
Formula :	C21H34ClN3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHPXMYLONAGUPC-WKLLBTDKSA-N
M.W :	476.03	Pubchem ID :	115162
Synonyms :	FL-1039 hydrochloride;Pivmecillinam hydrochloride; Selexid; Pivoxil, Amdinocillin;Pivmecilinamo clorhidrato [Spanish];UNII-48FX7N21H2;Pivmecillinam (hydrochloride);Melysin	Chemical Name :	(Pivaloyloxy)methyl (2S,5R,6R)-6-((azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.13
TPSA :	113.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00906 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000489 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	1.08 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.33

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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