4-Amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

Introduction

CAS No. :	127-69-5	MDL No. :	MFCD00003150
Formula :	C11H13N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHUHCSRWZMLRLA-UHFFFAOYSA-N
M.W :	267.30	Pubchem ID :	5344
Synonyms :	Sulfafurazole;NSC 13120;Neoxazol;Neazolin;NSC 683536;NSC 38588;NSC 33807;NU-445	Chemical Name :	4-Amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.95
TPSA :	106.6 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.09 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.388 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0189 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

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