1-(Bromomethyl)-2-nitrobenzene

Introduction

CAS No. :	3958-60-9	MDL No. :	MFCD00007184
Formula :	C7H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXBMIQJOSHZCFX-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	77569
Synonyms :		Chemical Name :	1-(Bromomethyl)-2-nitrobenzene

Physicochemical Properties

Num. heavy atoms :	11
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 :	48.1
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.157 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.11 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.196 mg/ml ; 0.000908 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P234-P271-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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