6-Hydroxy-2-methylpyrimidin-4(3H)-one

Introduction

CAS No. :	1194-22-5	MDL No. :	MFCD00205627
Formula :	C5H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPSGVKFIQZZFNH-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	222672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.85
TPSA :	65.98 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	34.2 mg/ml ; 0.271 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	117.0 mg/ml ; 0.925 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	5.9 mg/ml ; 0.0468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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