5-Chloro-2-methylpyrimidin-4(3H)-one

Introduction

CAS No. :	26732-04-7	MDL No. :	MFCD23140890
Formula :	C5H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GHJOKLMPIJLWBU-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	45080406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.05
TPSA :	41.79 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	24.0 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	45.6 mg/ml ; 0.315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	4.84 mg/ml ; 0.0335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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

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