(2-Chloro-6-hydroxyphenyl)boronic acid

Introduction

CAS No. :	958646-70-3	MDL No. :	MFCD18393225
Formula :	C6H6BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPTKHPAGOMESFW-UHFFFAOYSA-N
M.W :	172.37	Pubchem ID :	54758882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	43.3
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.893 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.5 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.16 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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