37091-66-0 (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetami

Introduction

CAS No. :	37091-66-0	MDL No. :	MFCD00864967
Formula :	C20H23N5O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTWOMNBEOCYFNV-NFFDBFGFSA-N
M.W :	461.49	Pubchem ID :	6479523
Synonyms :		Chemical Name :	(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	124.48
TPSA :	173.45 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) :	-9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-1.37
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	2.03 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.25 mg/ml ; 0.000542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	1.21 mg/ml ; 0.00263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.68

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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