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

Introduction

CAS No. :	76283-09-5	MDL No. :	MFCD00055467
Formula :	C7H5Br2F	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMHNLZXYPAULDF-UHFFFAOYSA-N
M.W :	267.92	Pubchem ID :	2733660
Synonyms :		Chemical Name :	4-Bromo-1-(bromomethyl)-2-fluorobenzene

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.94
TPSA :	0.0 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.54

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0308 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.304 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00439 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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