1,2-Dibromo-4-methyl-5-nitrobenzene

Introduction

CAS No. :	101580-70-5	MDL No. :	MFCD23135744
Formula :	C7H5Br2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OJFOMLFOBYEZNH-UHFFFAOYSA-N
M.W :	294.93	Pubchem ID :	57418758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.63
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0196 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0211 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0407 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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