3-[N-(tert-Butyl)sulfamoyl]phenylboronic Acid

Introduction

CAS No. :	221290-14-8	MDL No. :	MFCD06659842
Formula :	C10H16BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSSASZPAKWQFHO-UHFFFAOYSA-N
M.W :	257.11	Pubchem ID :	44119538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.62
TPSA :	95.01 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-1.45
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	3.07 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	1.13 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.851 mg/ml ; 0.00331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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