4-(3-(Trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide

Introduction

CAS No. :	821768-06-3	MDL No. :	MFCD12828764
Formula :	C17H15F6N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFRYYGVYCWYIDQ-UHFFFAOYSA-N
M.W :	419.32	Pubchem ID :	11339118
Synonyms :		Chemical Name :	4-(3-(Trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.71
TPSA :	61.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0241 mg/ml ; 0.0000575 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0467 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000985 mg/ml ; 0.00000235 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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