58579-54-7 1-Bromo-2-(bromomethyl)-3-nitrobenzene

Introduction

CAS No. :	58579-54-7	MDL No. :	MFCD11036286
Formula :	C7H5Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCBTXEUYUWGIMU-UHFFFAOYSA-N
M.W :	294.93	Pubchem ID :	15063170
Synonyms :		Chemical Name :	1-Bromo-2-(bromomethyl)-3-nitrobenzene

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 :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
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 :	2.49

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 :	2.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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