2-Amino-6-phenylpyrimidin-4(3H)-one

Introduction

CAS No. :	56741-94-7	MDL No. :	MFCD00466412
Formula :	C10H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXYGHDWFGFZJPJ-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	135420365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.7
TPSA :	71.77 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.08 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.26 mg/ml ; 0.0388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0358 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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