6-(Trifluoromethyl)benzo[d]thiazole

Introduction

CAS No. :	131106-70-2	MDL No. :	MFCD06659653
Formula :	C8H4F3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BULNNISVPSQIFO-UHFFFAOYSA-N
M.W :	203.18	Pubchem ID :	14810650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.62
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0873 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0783 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0279 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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