Ethyl (1-((2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-benzo[e][1,2]thiazin-4-yl)oxy)ethyl) ca

Introduction

CAS No. :	99464-64-9	MDL No. :	MFCD00866079
Formula :	C20H21N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSNWBKACGXCGAJ-UHFFFAOYSA-N
M.W :	447.46	Pubchem ID :	2176
Synonyms :	CP 65703;CP 65,703;Ampiroxicamum;Flucam	Chemical Name :	Ethyl (1-((2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-benzo[e][1,2]thiazin-4-yl)oxy)ethyl) carbonate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.83
TPSA :	132.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00638 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.52
Solubility :	0.000136 mg/ml ; 0.000000305 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.0046 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.56

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

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