871254-62-5|1-(2,4-Dichloropyrimidin-5-yl)ethanone

Introduction

CAS No. :	871254-62-5	MDL No. :	MFCD09754024
Formula :	C6H4Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQPFSUBPAKSGQX-UHFFFAOYSA-N
M.W :	191.02	Pubchem ID :	21274708
Synonyms :		Chemical Name :	1-(2,4-Dichloropyrimidin-5-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.25
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.601 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.895 mg/ml ; 0.00469 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.114 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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