4-(Bromomethyl)-1-fluoro-2-nitrobenzene

Introduction

CAS No. :	15017-52-4	MDL No. :	MFCD03412241
Formula :	C7H5BrFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAMKMERAYXDUEW-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	10868208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.06
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.21 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.226 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.112 mg/ml ; 0.000478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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