898748-27-1 6-(Trifluoromethyl)benzo[d]thiazol-2(3H)-one

Introduction

CAS No. :	898748-27-1	MDL No. :	MFCD09748558
Formula :	C8H4F3NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEZZFJQCDUJFJY-UHFFFAOYSA-N
M.W :	219.18	Pubchem ID :	24728954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.45
TPSA :	61.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.117 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0585 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0371 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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