(5-Methylthiophen-2-yl)boronic acid

Introduction

CAS No. :	162607-20-7	MDL No. :	MFCD01318166
Formula :	C5H7BO2S	Boiling Point :	-
Linear Structure Formula :	B(OH)2C(CH)3SCH2	InChI Key :	NRIYPIBRPGAWDD-UHFFFAOYSA-N
M.W :	141.98	Pubchem ID :	2734374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	39.11
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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.12 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.52 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	17.1 mg/ml ; 0.121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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