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

Introduction

CAS No. :	302348-51-2	MDL No. :	MFCD09837617
Formula :	C13H19BO3	Boiling Point :	No data available
Linear Structure Formula :	HOCH2C6H4B(OC(CH3)2C(CH3)2O)	InChI Key :	GZZBZWITJNATOD-UHFFFAOYSA-N
M.W :	234.10	Pubchem ID :	11402050
Synonyms :		Chemical Name :	(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.05
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.474 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.812 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0344 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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