(S)-2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thi

Introduction

CAS No. :	1161233-85-7	MDL No. :	MFCD17215196
Formula :	C17H16F3N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTUIRORNXIOHQR-VIFPVBQESA-N
M.W :	431.39	Pubchem ID :	42609849
Synonyms :		Chemical Name :	(S)-2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.68
TPSA :	125.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.017 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00265 mg/ml ; 0.00000615 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.019 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.71

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

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