N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide

Introduction

CAS No. :	198470-84-7	MDL No. :	MFCD25976408
Formula :	C19H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZRHLKRLEZJVIJ-UHFFFAOYSA-N
M.W :	370.42	Pubchem ID :	119828
Synonyms :	Vorth-P;Valus-P;SC 69124	Chemical Name :	N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.68
TPSA :	84.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0268 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00761 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000537 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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

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