3-(4-Methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid

Introduction

CAS No. :	43189-50-0	MDL No. :	MFCD08445781
Formula :	C7H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJLYHEHUVLPNNI-UHFFFAOYSA-N
M.W :	186.17	Pubchem ID :	242015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.68
TPSA :	95.5 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	125.0 mg/ml ; 0.672 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	55.0 mg/ml ; 0.296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	13.1 mg/ml ; 0.0705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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