36322-90-4 4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide

Introduction

CAS No. :	36322-90-4	MDL No. :	MFCD00057317
Formula :	C15H13N3O4S	Boiling Point :	-
Linear Structure Formula :	C5H4NNHC(O)C8H4NS(OH)(CH3)(O)2	InChI Key :	QYSPLQLAKJAUJT-UHFFFAOYSA-N
M.W :	331.35	Pubchem ID :	54676228
Synonyms :	CP-16171;NSC 666076	Chemical Name :	4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.52
TPSA :	107.98 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 :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0324 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00336 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0257 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P301+P310+P330-P314-P405-P501	UN#:	2811
Hazard Statements:	H301-H373	Packing Group:	Ⅲ
GHS Pictogram:

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