3-Chlorophenylboronic acid

Introduction

CAS No. :	63503-60-6	MDL No. :	MFCD00161354
Formula :	C6H6BClO2	Boiling Point :	-
Linear Structure Formula :	Cl(C6H4)B(OH)2	InChI Key :	SDEAGACSNFSZCU-UHFFFAOYSA-N
M.W :	156.37	Pubchem ID :	2734323
Synonyms :		Chemical Name :	3-Chlorophenylboronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.28
TPSA :	40.46 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.24 mg/ml ; 0.00792 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	1.94 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.01 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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