3'-Bromo-4'-fluoroacetophenone

Introduction

CAS No. :	1007-15-4	MDL No. :	MFCD00042466
Formula :	C8H6BrFO	Boiling Point :	-
Linear Structure Formula :	C6H3BrFC(O)CH3	InChI Key :	SZDWTGAORQQQGY-UHFFFAOYSA-N
M.W :	217.04	Pubchem ID :	70508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.29
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.2 mg/ml ; 0.000922 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.864 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0291 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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