2-(4-(2-(Trifluoromethyl)benzoyl)piperazin-1-yl)thiazole-5-carboxamide

Introduction

CAS No. :	916888-66-9	MDL No. :	MFCD13193183
Formula :	C16H15F3N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCYAUDKMHBMJSP-UHFFFAOYSA-N
M.W :	384.38	Pubchem ID :	11973722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.38
TPSA :	107.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0704 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0177 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0428 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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