(5R,6S)-3-((2-Formimidamidoethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-

Introduction

CAS No. :	74431-23-5	MDL No. :	MFCD09753321
Formula :	C12H19N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSOSVVULSKVSLQ-JJVRHELESA-N
M.W :	317.36	Pubchem ID :	5282372
Synonyms :	N-Formimidoyl thienamycin monohydrate;MK0787 monohydrate;N-Formimidoyl Thienamycin;Imipenem (hydrate);Imipenem	Chemical Name :	(5R,6S)-3-((2-Formimidamidoethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	82.07
TPSA :	148.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	45.0 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	4.54 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	86.6 mg/ml ; 0.273 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P272-P280-P284-P302+P352-P304+P340-P333+P313-P342+P311-P362+P364-P501	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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