(S)-2-Amino-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid

Introduction

CAS No. :	21416-43-3	MDL No. :	MFCD00153879
Formula :	C7H9N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FACUYWPMDKTVFU-BYPYZUCNSA-N
M.W :	199.16	Pubchem ID :	440053
Synonyms :	(-)-Willardiine	Chemical Name :	(S)-2-Amino-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.68
TPSA :	118.18 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) :	-10.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.14
Log Po/w (XLOGP3) :	-4.38
Log Po/w (WLOGP) :	-2.05
Log Po/w (MLOGP) :	-3.99
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.57
Solubility :	7320.0 mg/ml ; 36.8 mol/l
Class :	Highly soluble
Log S (Ali) :	2.51
Solubility :	64800.0 mg/ml ; 325.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	153.0 mg/ml ; 0.767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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