(5-Cyanothiophen-2-yl)boronic acid

Introduction

CAS No. :	305832-67-1	MDL No. :	MFCD02094029
Formula :	C5H4BNO2S	Boiling Point :	-
Linear Structure Formula :	B(OH)2C(CH)2SCNC	InChI Key :	ZEOMEPSYIIQIND-UHFFFAOYSA-N
M.W :	152.97	Pubchem ID :	4198743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.86
TPSA :	92.49 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.25 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.2 mg/ml ; 0.00784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	36.1 mg/ml ; 0.236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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