(5-Bromo-2-chloro-4-(trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	1452574-71-8	MDL No. :	MFCD12026719
Formula :	C7H4BBrClF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGFYCJLNBAKVAF-UHFFFAOYSA-N
M.W :	303.27	Pubchem ID :	44558190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.98
TPSA :	40.46 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) :	0.0
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0488 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0864 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0709 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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