3-Methyl-5-nitrobenzoisothiazole

Introduction

CAS No. :	35272-19-6	MDL No. :	MFCD01830323
Formula :	C8H6N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUOMNUMWKBVHNG-UHFFFAOYSA-N
M.W :	194.21	Pubchem ID :	816715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.41
TPSA :	86.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.155 mg/ml ; 0.0008 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0184 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.353 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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