5-(tert-Butyl)-2-ethoxybenzenesulfonamide

Introduction

CAS No. :	1206134-09-9	MDL No. :	MFCD12402660
Formula :	C12H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKQNABAWGTYKFM-UHFFFAOYSA-N
M.W :	257.35	Pubchem ID :	47001390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.01
TPSA :	77.77 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.253 mg/ml ; 0.000982 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0428 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0502 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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