7-(4-Bromobutoxy)-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	129722-34-5	MDL No. :	MFCD06658540
Formula :	C13H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URHLNHVYMNBPEO-UHFFFAOYSA-N
M.W :	298.18	Pubchem ID :	10542064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.32
TPSA :	38.33 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 :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.188 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.326 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00127 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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