(3-(2-Hydroxyethyl)phenyl)boronic acid

Introduction

CAS No. :	647853-32-5	MDL No. :	MFCD03095123
Formula :	C8H11BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCSYFWQBJAJDGY-UHFFFAOYSA-N
M.W :	165.98	Pubchem ID :	21091620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.2
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	8.45 mg/ml ; 0.0509 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	9.53 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.07 mg/ml ; 0.0305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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