5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one

Introduction

CAS No. :	1048371-03-4	MDL No. :	MFCD14051631
Formula :	C17H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJWMRRNGWSITSQ-UHFFFAOYSA-N
M.W :	279.29	Pubchem ID :	25015515
Synonyms :	GKT237841	Chemical Name :	5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.78
TPSA :	59.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0726 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0676 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.00017 mg/ml ; 0.000000608 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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