2-Butylbenzo[d]isothiazol-3(2H)-one

Introduction

CAS No. :	4299-07-4	MDL No. :	MFCD09751282
Formula :	C11H13NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUYIHWDYPAZCNN-UHFFFAOYSA-N
M.W :	207.29	Pubchem ID :	9837171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.77
TPSA :	50.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.161 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0791 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0455 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P261-P273-P272-P264-P280-P391-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H314-H317-H410	Packing Group:	Ⅱ
GHS Pictogram:

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