3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Introduction

CAS No. :	1261295-07-1	MDL No. :	MFCD18732812
Formula :	C13H20BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZCJFIKNFFLBPU-UHFFFAOYSA-N
M.W :	297.18	Pubchem ID :	99771176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.88
TPSA :	87.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.348 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.153 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.034 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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