6-Amino-1-benzyl-3-methylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	53681-51-9	MDL No. :	MFCD03480188
Formula :	C12H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXLNUNZSPLVKFM-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	1649246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.38
TPSA :	70.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.76 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	8.26 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.389 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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