4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide

Introduction

CAS No. :	59804-37-4	MDL No. :	MFCD00083502
Formula :	C13H11N3O4S2	Boiling Point :	-
Linear Structure Formula :	C5H4NNHCOC6H3OSNCH3SO2	InChI Key :	LZNWYQJJBLGYLT-UHFFFAOYSA-N
M.W :	337.37	Pubchem ID :	54677971
Synonyms :	Ro-12-0068	Chemical Name :	4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.4
TPSA :	136.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.508 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0858 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.142 mg/ml ; 0.000421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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