4-Bromo-1,2-dinitrobenzene

Introduction

CAS No. :	610-38-8	MDL No. :	MFCD00474634
Formula :	C6H3BrN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XNXZZFQZGVFMAN-UHFFFAOYSA-N
M.W :	247.00	Pubchem ID :	61152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.79
TPSA :	91.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	-1.71
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.252 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0391 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.38 mg/ml ; 0.00964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P273-P280-P284-P301+P310	UN#:	2811
Hazard Statements:	H300-H310-H330-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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