(3-Chloro-5-fluoro-4-hydroxyphenyl)boronic acid

Introduction

CAS No. :	1003298-72-3	MDL No. :	MFCD18447589
Formula :	C6H5BClFO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WETMDTXTPLMJHT-UHFFFAOYSA-N
M.W :	190.36	Pubchem ID :	55273228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.26
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.58 mg/ml ; 0.00831 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.62 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.66 mg/ml ; 0.0245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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