(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol

Introduction

CAS No. :	1082066-29-2	MDL No. :	MFCD18732617
Formula :	C13H18BFO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFGVQMPAZWWWDG-UHFFFAOYSA-N
M.W :	252.09	Pubchem ID :	59535334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.0
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.353 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.689 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0196 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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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