(S)-2-Amino-6-ureidohexanoic acid

Introduction

CAS No. :	1190-49-4	MDL No. :
Formula :	C7H15N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIGSAGMEBXLVJJ-YFKPBYRVSA-N
M.W :	189.21	Pubchem ID :	65072
Synonyms :	ε-Carbamyllysine;NSC 27428;L-Epsilon-Amino-Carbamoyl-Lysine;Homocitrulline	Chemical Name :	(S)-2-Amino-6-ureidohexanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.34
TPSA :	118.44 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) :	-9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-2.83
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-2.85
Log Po/w (SILICOS-IT) :	-1.38
Consensus Log Po/w :	-1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.23
Solubility :	3230.0 mg/ml ; 17.1 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	1500.0 mg/ml ; 7.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	117.0 mg/ml ; 0.621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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