N-(2-Chloro-5-(trifluoromethyl)phenyl)-2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamide

Introduction

CAS No. :	899713-86-1	MDL No. :	N/A
Formula :	C18H17ClF3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXKNHBBDOIMFFQ-UHFFFAOYSA-N
M.W :	415.79	Pubchem ID :	3238952
Synonyms :	GNF-Pf-1127;CID 3238952;SID 160654487	Chemical Name :	N-(2-Chloro-5-(trifluoromethyl)phenyl)-2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.48
TPSA :	65.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0299 mg/ml ; 0.000072 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0365 mg/ml ; 0.0000878 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000881 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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