1-(4-Chloropyridin-3-yl)ethanone

Introduction

CAS No. :	116922-73-7	MDL No. :	MFCD11616890
Formula :	C7H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTNGUMAHAAURPE-UHFFFAOYSA-N
M.W :	155.58	Pubchem ID :	14046677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.44
TPSA :	29.96 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.9 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.42 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.17 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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