4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide

Introduction

CAS No. :	181695-72-7	MDL No. :	MFCD00950568
Formula :	C16H14N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNPDTQAFDNKSHK-UHFFFAOYSA-N
M.W :	314.36	Pubchem ID :	119607
Synonyms :	SC 65872	Chemical Name :	4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.34
TPSA :	94.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0483 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0174 mg/ml ; 0.0000555 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000195 mg/ml ; 0.000000619 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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