184040-74-2|3-(N-(4-Chloro-3-methylisoxazol-5-yl)sulfamoyl)thiophene-2-carboxylic acid

Introduction

CAS No. :	184040-74-2	MDL No. :	MFCD18642943
Formula :	C9H7ClN2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFHXYQAPYRDEDW-UHFFFAOYSA-N
M.W :	322.75	Pubchem ID :	10805820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.43
TPSA :	146.12 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.26 mg/ml ; 0.000805 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.0108 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.142 mg/ml ; 0.00044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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