4,6-Dichloropyrimidin-2(1H)-one

Introduction

CAS No. :	6297-80-9	MDL No. :	MFCD09033880
Formula :	C4H2Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFUDLRFOGLVNNA-UHFFFAOYSA-N
M.W :	164.98	Pubchem ID :	239924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.88
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.33 mg/ml ; 0.00807 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.1 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.272 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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