5-Chlorothiophene-2-sulfonic acid tert-butylamide

Introduction

CAS No. :	155731-14-9	MDL No. :	MFCD05086586
Formula :	C8H12ClNO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPZSRWXWBIVADA-UHFFFAOYSA-N
M.W :	253.77	Pubchem ID :	10106323
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 :	59.68
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.135 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0144 mg/ml ; 0.0000566 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0852 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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