Benzo[b]thiophen-2-ylboronic acid

Introduction

CAS No. :	98437-23-1	MDL No. :	MFCD01075674
Formula :	C8H7BO2S	Boiling Point :	-
Linear Structure Formula :	(C6H4CHCS)B(OH)2	InChI Key :	YNCYPMUJDDXIRH-UHFFFAOYSA-N
M.W :	178.02	Pubchem ID :	2359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.65
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.43 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.202 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.05 mg/ml ; 0.00587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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