(S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid

Introduction

CAS No. :	5988-19-2	MDL No. :	MFCD00085339
Formula :	C5H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFIVEPVSAGBUSI-REOHCLBHSA-N
M.W :	158.11	Pubchem ID :	439216
Synonyms :		Chemical Name :	(S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.03
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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	-2.09
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-1.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.2
Solubility :	249.0 mg/ml ; 1.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.01
Solubility :	162.0 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.0
Solubility :	158.0 mg/ml ; 0.998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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