886536-37-4|(4-(2,2,2-Trifluoroethoxy)phenyl)boronic acid

Introduction

CAS No. :	886536-37-4	MDL No. :	MFCD09027239
Formula :	C8H8BF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWRAMTYYMNLVBD-UHFFFAOYSA-N
M.W :	219.95	Pubchem ID :	43145300
Synonyms :		Chemical Name :	(4-(2,2,2-Trifluoroethoxy)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.76
TPSA :	49.69 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 :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.8 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.583 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.04 mg/ml ; 0.00471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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

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