4-Bromo-2-fluoro-1,1'-biphenyl

Introduction

CAS No. :	41604-19-7	MDL No. :	MFCD00051716
Formula :	C12H8BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTRNHWBOBYFTQF-UHFFFAOYSA-N
M.W :	251.09	Pubchem ID :	521063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00298 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.00936 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000224 mg/ml ; 0.000000891 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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