1-(2-Bromoethyl)-4-nitrobenzene

Introduction

CAS No. :	5339-26-4	MDL No. :	MFCD00007386
Formula :	C8H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTURQZFFJDCTMZ-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	79266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.91
TPSA :	45.82 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.125 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.069 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0822 mg/ml ; 0.000357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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