Ethyl (2-amino-4-hydroxy-6-methyl-5-pyrimidinyl)acetate

Introduction

CAS No. :	499209-19-7	MDL No. :	MFCD03714529
Formula :	C9H13N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQVHAVBZUUKKSU-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	135455109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.1
TPSA :	98.33 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.9 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	2.01 mg/ml ; 0.00953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.12 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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