1310383-30-2 (3-(Methoxycarbonyl)thiophen-2-yl)boronic acid

Introduction

CAS No. :	1310383-30-2	MDL No. :	MFCD26142700
Formula :	C6H7BO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCLHCOLQTGDYLB-UHFFFAOYSA-N
M.W :	185.99	Pubchem ID :	52987627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.42
TPSA :	95.0 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	8.2 mg/ml ; 0.0441 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.03 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	43.1 mg/ml ; 0.232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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