Methyl 2-methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

Introduction

CAS No. :	35511-15-0	MDL No. :	MFCD00071766
Formula :	C11H11NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGHIOTWSWSQQNT-UHFFFAOYSA-N
M.W :	269.27	Pubchem ID :	54676532
Synonyms :		Chemical Name :	Methyl 2-methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.79
TPSA :	92.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.109 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.0106 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	2.29 mg/ml ; 0.00851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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