N-tert-Butyl 5-bromo-2-thiophenesulfonamide

Introduction

CAS No. :	286932-39-6	MDL No. :	MFCD01569259
Formula :	C8H12BrNO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KWUYZYHIQKPORJ-UHFFFAOYSA-N
M.W :	298.22	Pubchem ID :	2757187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.37
TPSA :	82.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0769 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0146 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0601 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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