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

Introduction

CAS No. :	70374-39-9	MDL No. :	MFCD00866163
Formula :	C13H10ClN3O4S2	Boiling Point :	-
Linear Structure Formula :	C5H4NNHC(O)C6HNS2(O)2(CH3)(OH)Cl	InChI Key :	WLHQHAUOOXYABV-UHFFFAOYSA-N
M.W :	371.82	Pubchem ID :	54690031
Synonyms :	Chlortenoxicam;Ro 13-9297;TS 110;Xefocam;Lornoxicamum;Xefo	Chemical Name :	6-Chloro-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 :	23
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 :	90.41
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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0871 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00931 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.04 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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