2-((7-(3,4-Dimethoxyphenyl)quinoxalin-2-yl)amino)-N-methylacetamide

Introduction

CAS No. :	1513879-21-4	MDL No. :	MFCD30533463
Formula :	C19H20N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYPCULYCGFOIDA-UHFFFAOYSA-N
M.W :	352.39	Pubchem ID :	112499905
Synonyms :	NVP-BQR695	Chemical Name :	2-((7-(3,4-Dimethoxyphenyl)quinoxalin-2-yl)amino)-N-methylacetamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.88
TPSA :	85.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0981 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0469 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.000044 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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