5-Bromo-1,4-dimethyl-3-nitropyridin-2(1H)-one

Introduction

CAS No. :	1446237-40-6	MDL No. :	MFCD29044862
Formula :	C7H7BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLDCXELPUQJUIQ-UHFFFAOYSA-N
M.W :	247.05	Pubchem ID :	89656301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.45
TPSA :	67.82 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.88 mg/ml ; 0.00759 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	4.36 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.87 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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