2-Bromo-1-(4-fluorophenyl)ethanone

Introduction

CAS No. :	403-29-2	MDL No. :	MFCD00040830
Formula :	C8H6BrFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJFWCELATJMDNO-UHFFFAOYSA-N
M.W :	217.04	Pubchem ID :	96749
Synonyms :		Chemical Name :	2-Bromo-1-(4-fluorophenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.46
TPSA :	17.07 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.273 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.12 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.028 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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