(2-Chlorothiophen-3-yl)boronic acid

Introduction

CAS No. :	177734-82-6	MDL No. :	MFCD05662391
Formula :	C4H4BClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWVLMZZYJOJCTI-UHFFFAOYSA-N
M.W :	162.40	Pubchem ID :	22348286
Synonyms :		Chemical Name :	(2-Chlorothiophen-3-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.15
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.24 mg/ml ; 0.00762 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.491 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	11.2 mg/ml ; 0.0687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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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