53595-68-9 2,5-Dichlorothiophene-3-sulfonamide

Introduction

CAS No. :	53595-68-9	MDL No. :	MFCD00767573
Formula :	C4H3Cl2NO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUQKISCVZMIFEF-UHFFFAOYSA-N
M.W :	232.11	Pubchem ID :	2799888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.33
TPSA :	96.78 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.316 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0411 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.783 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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