4-(Bromomethyl)-4'-fluoro-1,1'-biphenyl

Introduction

CAS No. :	147497-57-2	MDL No. :	MFCD15146810
Formula :	C13H10BrF	Boiling Point :	-
Linear Structure Formula :	BrCH2C6H4C6H4F	InChI Key :	BBPHEOAKLBGRSZ-UHFFFAOYSA-N
M.W :	265.12	Pubchem ID :	18963863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.67
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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00672 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.92
Solubility :	0.0319 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.0000936 mg/ml ; 0.000000353 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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