7-(Benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid

Introduction

CAS No. :	1472624-85-3	MDL No. :	MFCD28167835
Formula :	C18H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTKDQPFUOFAMRL-UHFFFAOYSA-N
M.W :	309.32	Pubchem ID :	72696735
Synonyms :		Chemical Name :	7-(Benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.14
TPSA :	70.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0121 mg/ml ; 0.000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00316 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000751 mg/ml ; 0.00000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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