N-(4-Bromo-2-nitrophenyl)acetamide

Introduction

CAS No. :	881-50-5	MDL No. :	MFCD00024299
Formula :	C8H7BrN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUBNCRISSRANNO-UHFFFAOYSA-N
M.W :	259.06	Pubchem ID :	136690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.28
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.489 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.24 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.247 mg/ml ; 0.000953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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