6-(Trifluoromethoxy)benzo[d]thiazol-2-amine

Introduction

CAS No. :	1744-22-5	MDL No. :	MFCD00210213
Formula :	C8H5F3N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTALBRSUTCGOEG-UHFFFAOYSA-N
M.W :	234.20	Pubchem ID :	5070
Synonyms :	PK 26124;RP-54274;Riluzole, Rilutek, PK 26124, PK26124, PK-26124, RP 54274, RP54274	Chemical Name :	6-(Trifluoromethoxy)benzo[d]thiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.71
TPSA :	76.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.031 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.9
Solubility :	0.00294 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.133 mg/ml ; 0.000569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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