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

Introduction

CAS No. :	54711-38-5	MDL No. :	MFCD03424352
Formula :	C14H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMZSXNOCNJMJQT-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	14532761
Synonyms :		Chemical Name :	7-(Diethylamino)-4-(hydroxymethyl)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.43
TPSA :	53.68 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.502 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.609 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0106 mg/ml ; 0.000043 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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