(4-Bromo-5-methylthiophen-2-yl)boronic acid

Introduction

CAS No. :	154566-69-5	MDL No. :	MFCD09952079
Formula :	C5H6BBrO2S	Boiling Point :	-
Linear Structure Formula :	C4HCH3SBrB(OH)2	InChI Key :	CVCCYVWSTHTZFM-UHFFFAOYSA-N
M.W :	220.88	Pubchem ID :	12184011
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.81
TPSA :	68.7 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.637 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.456 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.47 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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

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