2-Bromo-4-(4-(trifluoromethyl)phenyl)thiazole

Introduction

CAS No. :	886367-52-8	MDL No. :	MFCD07375245
Formula :	C10H5BrF3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQYLAXLAADNHAO-UHFFFAOYSA-N
M.W :	308.12	Pubchem ID :	46911998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.25
TPSA :	41.13 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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00327 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00242 mg/ml ; 0.00000785 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000899 mg/ml ; 0.00000292 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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