6292-59-7|4-(tert-Butyl)benzenesulfonamide

Introduction

CAS No. :	6292-59-7	MDL No. :	MFCD00068599
Formula :	C10H15NO2S	Boiling Point :	-
Linear Structure Formula :	(CH3)3CC6H4SO2NH2	InChI Key :	KYDZEZNYRFJCSA-UHFFFAOYSA-N
M.W :	213.30	Pubchem ID :	222872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.71
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.436 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.134 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.141 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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