7-Chloro-4-hydroxy-3-(3-phenoxyphenyl)quinolin-2(1H)-one

Introduction

CAS No. :	142326-59-8	MDL No. :	MFCD00910917
Formula :	C21H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLVRDMUHUXVRET-UHFFFAOYSA-N
M.W :	363.79	Pubchem ID :	54682505
Synonyms :		Chemical Name :	7-Chloro-4-hydroxy-3-(3-phenoxyphenyl)quinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.55
TPSA :	62.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00174 mg/ml ; 0.00000478 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00124 mg/ml ; 0.00000341 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.37
Solubility :	0.00000154 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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