tert-Butyl 2-(6-bromo-2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetate

Introduction

CAS No. :	1224927-63-2	MDL No. :	MFCD26392965
Formula :	C15H18BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHVGZKJWHYJCCN-UHFFFAOYSA-N
M.W :	340.21	Pubchem ID :	59316597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.5
TPSA :	46.61 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0674 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.111 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00903 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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