2-((6-Amino-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)oxy)-N-methylacetamide

Introduction

CAS No. :	2216750-84-2	MDL No. :	N/A
Formula :	C13H15N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYKIXFBEVPTUMM-UHFFFAOYSA-N
M.W :	261.28	Pubchem ID :	133080704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.98
TPSA :	86.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	4.03 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	4.78 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.118 mg/ml ; 0.00045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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