N-(4-(4-(2-(Diethylamino)-2-oxo-1-phenylethyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzam

Introduction

CAS No. :	1094873-14-9	MDL No. :	MFCD18782744
Formula :	C34H36FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVUNRYUVDVWTTE-UHFFFAOYSA-N
M.W :	565.68	Pubchem ID :	25134625
Synonyms :		Chemical Name :	N-(4-(4-(2-(Diethylamino)-2-oxo-1-phenylethyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	171.72
TPSA :	68.78 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	3.49
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000234 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.5
Solubility :	0.000181 mg/ml ; 0.00000032 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.3
Solubility :	0.0000000285 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.48

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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