492445-92-8 2-(4-(2-Oxoimidazolidin-1-yl)phenyl)acetic acid

Introduction

CAS No. :	492445-92-8	MDL No. :	MFCD05864552
Formula :	C11H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAUIBPUGJQBOSH-UHFFFAOYSA-N
M.W :	220.23	Pubchem ID :	23154768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.13
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.88 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	9.25 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.13 mg/ml ; 0.00513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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