2-(4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)phenyl)-1,1,1-trifluoropropan-2-ol

Introduction

CAS No. :	1467061-57-9	MDL No. :	MFCD28133801
Formula :	C14H18BF3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JULSAKQYNOLJLG-UHFFFAOYSA-N
M.W :	302.10	Pubchem ID :	86698806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.59
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0466 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.048 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0171 mg/ml ; 0.0000565 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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