N-tert-Butyl-2-thiophenesulfonamide

Introduction

CAS No. :	100342-30-1	MDL No. :	MFCD02047252
Formula :	C8H13NO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLKMBGGZGFULOO-UHFFFAOYSA-N
M.W :	219.32	Pubchem ID :	765814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	54.67
TPSA :	82.79 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.33 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.832 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.302 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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