3-(Hydroxymethyl)phenylboronic acid

Introduction

CAS No. :	87199-15-3	MDL No. :	MFCD01317846
Formula :	C7H9BO3	Boiling Point :	-
Linear Structure Formula :	OHCH2C6H4B(OH)2	InChI Key :	HGTDLKXUWVKLQX-UHFFFAOYSA-N
M.W :	151.96	Pubchem ID :	2734662
Synonyms :	3-Hydroxymethylbenzeneboronic acid	Chemical Name :	3-(Hydroxymethyl)phenylboronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.4
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 :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	14.6 mg/ml ; 0.0964 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	26.2 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	12.0 mg/ml ; 0.0793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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