(2,6-Dichloropyrimidin-4-yl)-(4-fluorophenyl)methanone

Introduction

CAS No. :	1099597-81-5	MDL No. :	MFCD11100517
Formula :	C11H5Cl2FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIULZDCQGAXJIB-UHFFFAOYSA-N
M.W :	271.08	Pubchem ID :	37859462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.88
TPSA :	42.85 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0116 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00861 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000635 mg/ml ; 0.00000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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