3-(1-Piperazinyl)-1,2-benzisothiazole

Introduction

CAS No. :	87691-87-0	MDL No. :	MFCD04117970
Formula :	C11H13N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRDOFMHJLWKXIU-UHFFFAOYSA-N
M.W :	219.31	Pubchem ID :	2772144
Synonyms :		Chemical Name :	3-(1-Piperazinyl)-1,2-benzisothiazole

Physicochemical Properties

Num. heavy atoms :	15
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 :	70.98
TPSA :	56.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.26 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.243 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0736 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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