2-Ureidosuccinic acid

Introduction

CAS No. :	923-37-5	MDL No. :	MFCD00042822
Formula :	C5H8N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLKXYZVTANABHZ-UHFFFAOYSA-N
M.W :	176.13	Pubchem ID :	279
Synonyms :	Ureidosuccinic Acid;N-​Carbamoyl-​DL-​aspartic acid;NSC 120033;N-Carbamoylaspartic Acid	Chemical Name :	2-Ureidosuccinic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	35.79
TPSA :	129.72 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.71
Log Po/w (XLOGP3) :	-2.52
Log Po/w (WLOGP) :	-1.42
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-2.17
Consensus Log Po/w :	-1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.99
Solubility :	1700.0 mg/ml ; 9.67 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	385.0 mg/ml ; 2.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.28
Solubility :	3360.0 mg/ml ; 19.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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