(S)-2-amino-5-ureidopentanoic acid 2-hydroxysuccinic acid salt

Introduction

CAS No. :	70796-17-7	MDL No. :	MFCD09839004
Formula :	C10H19N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DROVUXYZTXCEBX-WCCKRBBISA-N
M.W :	309.27	Pubchem ID :	162762
Synonyms :		Chemical Name :	(S)-2-amino-5-ureidopentanoic acid 2-hydroxysuccinic acid salt

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	7.0
Molar Refractivity :	67.58
TPSA :	213.27 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) :	-11.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.34
Log Po/w (XLOGP3) :	-4.52
Log Po/w (WLOGP) :	-2.25
Log Po/w (MLOGP) :	-4.36
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	-2.64

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.68
Solubility :	14900.0 mg/ml ; 48.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	1420.0 mg/ml ; 4.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.2
Solubility :	495.0 mg/ml ; 1.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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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