Ethyl 3-(2-Furyl)-3-oxopropanoate

Introduction

CAS No. :	615-09-8	MDL No. :	MFCD00122473
Formula :	C9H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKHYBBXBBXOGMZ-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	2759240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.61
TPSA :	56.51 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.89 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	1.2 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.654 mg/ml ; 0.00359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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