3'-Bromo-4'-fluoroacetanilide

Introduction

CAS No. :	1009-75-2	MDL No. :	MFCD18071051
Formula :	C8H7BrFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMWYNCIQAUQVNM-UHFFFAOYSA-N
M.W :	232.05	Pubchem ID :	18668623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.41
TPSA :	29.1 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.177 mg/ml ; 0.000764 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.369 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0276 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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