7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

Introduction

CAS No. :	50995-74-9	MDL No. :	MFCD00068721
Formula :	C14H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHCPTFFIERCDSB-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	659294
Synonyms :	DEAC;Coumarin D 1421;7-Diethylamino-2-oxo-2H-chromen-3-carboxylic Acid;7-DCCA;7-(Diethylamino)coumarin-3-carboxylic Acid;D 1421	Chemical Name :	7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.26
TPSA :	70.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0813 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0164 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0323 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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