4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide

Introduction

CAS No. :	71125-38-7	MDL No. :	MFCD00868752
Formula :	C14H13N3O4S2	Boiling Point :	-
Linear Structure Formula :	C4H4C4S(O)2N(CH3)(OH)C(O)NHC3(CH3)HSN	InChI Key :	ZRVUJXDFFKFLMG-UHFFFAOYSA-N
M.W :	351.40	Pubchem ID :	54677470
Synonyms :	UH-AC 62XX	Chemical Name :	4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.37
TPSA :	136.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0162 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000376 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0619 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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