2-Bromo-1-(bromomethyl)-4-nitrobenzene

Introduction

CAS No. :	940-05-6	MDL No. :	MFCD11100213
Formula :	C7H5Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHNSPLNYBYYNKQ-UHFFFAOYSA-N
M.W :	294.93	Pubchem ID :	14644718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.8
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0471 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0697 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0391 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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