87219-22-5 2-(2-Oxoimidazolidin-1-yl)acetic acid

Introduction

CAS No. :	87219-22-5	MDL No. :	MFCD04359282
Formula :	C5H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIAWJUIPAYPCEJ-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	1133461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.92
TPSA :	69.64 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-1.67
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	173.0 mg/ml ; 1.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.11
Solubility :	184.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.26
Solubility :	261.0 mg/ml ; 1.81 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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