4-Oxo-4-((4-(N-(thiazol-2-yl)sulfamoyl)phenyl)amino)butanoic acid

Introduction

CAS No. :	116-43-8	MDL No. :	MFCD00022437
Formula :	C13H13N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKVLYVHULOWXTD-UHFFFAOYSA-N
M.W :	355.39	Pubchem ID :	5315
Synonyms :	Succinylsulphathiazole	Chemical Name :	4-Oxo-4-((4-(N-(thiazol-2-yl)sulfamoyl)phenyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	84.93
TPSA :	162.08 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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	12.5 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.91 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0419 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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