(4,6-Dichloropyrimidin-5-yl)(4-methoxyphenyl)methanone

Introduction

CAS No. :	1245646-55-2	MDL No. :	MFCD11109887
Formula :	C12H8Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLUQGTXCJRSZIH-UHFFFAOYSA-N
M.W :	283.11	Pubchem ID :	56763803
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.42
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0248 mg/ml ; 0.0000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0173 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000951 mg/ml ; 0.00000336 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

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

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