1-(6-Chloro-5-nitropyridin-3-yl)ethanone

Introduction

CAS No. :	127356-40-5	MDL No. :	MFCD10697701
Formula :	C7H5ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZUVOPNXKQOJKI-UHFFFAOYSA-N
M.W :	200.58	Pubchem ID :	14762705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.26
TPSA :	75.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.48 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.602 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.87 mg/ml ; 0.00434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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