(4-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	1187874-94-7	MDL No. :	MFCD18384143
Formula :	C7H6BF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAQZFSBHSWBMRW-UHFFFAOYSA-N
M.W :	205.93	Pubchem ID :	57497349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.29
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.45 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.22 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.1 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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