7-(Diethylamino)-4-methyl-2H-chromen-2-one

Introduction

CAS No. :	91-44-1	MDL No. :	MFCD00006864
Formula :	C14H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFYCEAFSNDLKSX-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	7050
Synonyms :		Chemical Name :	7-(Diethylamino)-4-methyl-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.27
TPSA :	33.45 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0783 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0764 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00274 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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

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