8-Phenyl-2-(piperazin-1-yl)-4H-chromen-4-one hydrochloride

Introduction

CAS No. :	2070014-90-1	MDL No. :	MFCD28167798
Formula :	C19H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGVSIVYHHKLHPY-UHFFFAOYSA-N
M.W :	342.82	Pubchem ID :	78357796
Synonyms :	LY 303511 hydrochloride	Chemical Name :	8-Phenyl-2-(piperazin-1-yl)-4H-chromen-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.24
TPSA :	45.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.0081 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0174 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000084 mg/ml ; 0.000000245 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

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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