2-((4-(Cyclopropanecarbonyl)piperazin-1-yl)methyl)benzo[d]isothiazol-3(2H)-one

Introduction

CAS No. :	877963-94-5	MDL No. :	MFCD07849042
Formula :	C16H19N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVBSNHLFRIVWFQ-UHFFFAOYSA-N
M.W :	317.41	Pubchem ID :	9117962
Synonyms :		Chemical Name :	2-((4-(Cyclopropanecarbonyl)piperazin-1-yl)methyl)benzo[d]isothiazol-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.4
TPSA :	73.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.666 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	1.07 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.543 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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