6-Chloro-5-nitropyridin-2(1H)-one

Introduction

CAS No. :	198268-98-3	MDL No. :	MFCD19687164
Formula :	C5H3ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOWNGLMVNBZIBG-UHFFFAOYSA-N
M.W :	174.54	Pubchem ID :	71464053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.89
TPSA :	78.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.08 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.67 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.07 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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