3-(Piperazin-1-yl)benzo[d]isothiazole xhydrochloride

Introduction

CAS No. :	144010-02-6	MDL No. :	MFCD04117970
Formula :	C11H13N3S.xHCl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DOQLJTKEUIJSKK-UHFFFAOYSA-N
M.W :	255.77 (monohydrochloride basis)	Pubchem ID :	11521711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.94
TPSA :	56.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.79
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) :	-3.63
Solubility :	0.0602 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0418 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0859 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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