2-(7-(Dimethylamino)-2-oxo-2H-chromen-4-yl)acetic acid

Introduction

CAS No. :	80883-54-1	MDL No. :	MFCD00857826
Formula :	C13H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQMBLJOHUDYJLK-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	2762622
Synonyms :		Chemical Name :	2-(7-(Dimethylamino)-2-oxo-2H-chromen-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.24
TPSA :	70.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.749 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.661 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0769 mg/ml ; 0.000311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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