2-(Ethylthio)phenylboronic acid

Introduction

CAS No. :	362045-33-8	MDL No. :	MFCD03095256
Formula :	C8H11BO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCGSNVLNGRYSAA-UHFFFAOYSA-N
M.W :	182.05	Pubchem ID :	3785655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.8
TPSA :	65.76 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.12 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.366 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.18 mg/ml ; 0.00646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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