Methyl 2-Furoylacetate

Introduction

CAS No. :	615-06-5	MDL No. :	MFCD03424758
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGTDKZHHEPVYGJ-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	228584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.8
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.47 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.62 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.55 mg/ml ; 0.00925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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