4-(Methylthio)phenylboronic acid

Introduction

CAS No. :	98546-51-1	MDL No. :	MFCD00093410
Formula :	C7H9BO2S	Boiling Point :	-
Linear Structure Formula :	(CH3S)C6H4B(OH)2	InChI Key :	IVUHTLFKBDDICS-UHFFFAOYSA-N
M.W :	168.02	Pubchem ID :	2733959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.99
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.69 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.799 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.79 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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