Sodium (4R,5S,6S)-3-(((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyet

Introduction

CAS No. :	153773-82-1	MDL No. :	MFCD09475566
Formula :	C22H24N3NaO7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	497.50	Pubchem ID :	-
Synonyms :	L-749345;MK-826	Chemical Name :	Sodium (4R,5S,6S)-3-(((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	125.7
TPSA :	184.4 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) :	-10.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-13.88
Log Po/w (XLOGP3) :	-1.46
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	12.3 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	6.14 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	3.02 mg/ml ; 0.00607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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