719268-89-0 4-Chloro-1-methyl-3-nitropyridin-2(1H)-one

Introduction

CAS No. :	719268-89-0	MDL No. :	MFCD25949141
Formula :	C6H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOZKCGXAVVUKIT-UHFFFAOYSA-N
M.W :	188.57	Pubchem ID :	22490301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	45.8
TPSA :	67.82 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.0 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.17 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.06 mg/ml ; 0.0321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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