2-(tert-Butyl)-5-phenyl-4-((4-(piperidin-1-yl)phenyl)amino)isothiazol-3(2H)-one 1,1-dioxide

Introduction

CAS No. :	898800-26-5	MDL No. :	MFCD30377191
Formula :	C24H29N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVANYIPLGFVBGR-UHFFFAOYSA-N
M.W :	439.57	Pubchem ID :	11655079
Synonyms :		Chemical Name :	2-(tert-Butyl)-5-phenyl-4-((4-(piperidin-1-yl)phenyl)amino)isothiazol-3(2H)-one 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.74
TPSA :	78.1 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00191 mg/ml ; 0.00000433 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.000591 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000805 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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