4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol

Introduction

CAS No. :	1029438-23-0	MDL No. :	MFCD22493520
Formula :	C12H17BO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQGLRPJSYBTXLH-UHFFFAOYSA-N
M.W :	236.14	Pubchem ID :	57655517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.17
TPSA :	57.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0851 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0278 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0182 mg/ml ; 0.0000769 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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