3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid

Introduction

CAS No. :	30741-72-1	MDL No. :	MFCD08445744
Formula :	C12H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUWPCCQWDIAGAJ-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	236331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.21
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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.3 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.14 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.128 mg/ml ; 0.000518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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