4-Amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide

Introduction

CAS No. :	723-46-6	MDL No. :	MFCD00010546
Formula :	C10H11N3O3S	Boiling Point :	-
Linear Structure Formula :	(NH2C6H4SO2NHC3NOHCH3)	InChI Key :	JLKIGFTWXXRPMT-UHFFFAOYSA-N
M.W :	253.27	Pubchem ID :	5329
Synonyms :	Ro 4-2130;NSC 147832;Salimol;Rufol;RP-2145	Chemical Name :	4-Amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.99
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) :	0.95
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.42 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.49 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0434 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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