(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one

Introduction

CAS No. :	530084-79-8	MDL No. :	MFCD20484048
Formula :	C18H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNFMSZCSSUZAGV-HNNXBMFYSA-N
M.W :	374.23	Pubchem ID :	11530884
Synonyms :		Chemical Name :	(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.35
TPSA :	62.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0332 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0796 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000427 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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