Ethyl 7-methoxy-4-oxo-4H-chromene-3-carboxylate

Introduction

CAS No. :	93097-22-4	MDL No. :	N/A
Formula :	C13H12O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LEMLUKKJKAGIEG-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	13193687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.06
TPSA :	65.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.443 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.282 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0148 mg/ml ; 0.0000594 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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