133840-96-7 2-Chloro-6-(trifluoromethoxy)benzo[d]thiazole

Introduction

CAS No. :	133840-96-7	MDL No. :	MFCD09743918
Formula :	C8H3ClF3NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPGSYGPSOLZOOU-UHFFFAOYSA-N
M.W :	253.63	Pubchem ID :	10037924
Synonyms :

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 :	0.0
Molar Refractivity :	51.31
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.0038 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.00049 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0154 mg/ml ; 0.0000607 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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