N-(2-(4-(Pyridin-2-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)furan-2-carbo

Introduction

CAS No. :	1818389-84-2	MDL No. :	MFCD31810499
Formula :	C27H24F3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VURLRACCOCGFDB-UHFFFAOYSA-N
M.W :	507.51	Pubchem ID :	91972002
Synonyms :		Chemical Name :	N-(2-(4-(Pyridin-2-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)furan-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.7
TPSA :	74.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	5.38
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00177 mg/ml ; 0.00000349 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00256 mg/ml ; 0.00000504 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.3
Solubility :	0.000000252 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.74

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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