4-(3-(Trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

Introduction

CAS No. :	353262-04-1	MDL No. :	MFCD01833144
Formula :	C16H12F3NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUIJXKLTUFCDGO-UHFFFAOYSA-N
M.W :	323.33	Pubchem ID :	11837221
Synonyms :		Chemical Name :	4-(3-(Trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.88
TPSA :	45.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00895 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00742 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000276 mg/ml ; 0.000000853 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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