(4R,5S,6S)-3-(((3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-

Introduction

CAS No. :	119478-56-7	MDL No. :	MFCD08600005
Formula :	C17H31N3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	437.51	Pubchem ID :	-
Synonyms :	SM 7338 trihydrate;Meropenem (hydrate);SM-7338;ICI 194660	Chemical Name :	(4R,5S,6S)-3-(((3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	113.51
TPSA :	163.17 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	-3.78
Log Po/w (WLOGP) :	-1.26
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-1.1

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.22
Solubility :	734.0 mg/ml ; 1.68 mol/l
Class :	Highly soluble
Log S (Ali) :	0.94
Solubility :	3850.0 mg/ml ; 8.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	148.0 mg/ml ; 0.337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.74

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

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