N-(2-Aminoethyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

Introduction

CAS No. :	546145-03-3	MDL No. :	MFCD03767209
Formula :	C9H14N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFMJDGLQSBJIPW-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	4264356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.68
TPSA :	109.98 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) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-2.01
Log Po/w (WLOGP) :	-2.08
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.08
Solubility :	270.0 mg/ml ; 1.19 mol/l
Class :	Highly soluble
Log S (Ali) :	0.22
Solubility :	380.0 mg/ml ; 1.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.89 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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