2-Hydroxyphenylboronic acid

Introduction

CAS No. :	89466-08-0	MDL No. :	MFCD01074581
Formula :	C6H7BO3	Boiling Point :	-
Linear Structure Formula :	HOC6H4B(OH)2	InChI Key :	YDMRDHQUQIVWBE-UHFFFAOYSA-N
M.W :	137.93	Pubchem ID :	2773454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.29
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-1.2
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.65 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	1.8 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	28.6 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	N/A
Hazard Statements:	H302-H318	Packing Group:	N/A
GHS Pictogram:

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