487-66-1 3-(4-Methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid

Introduction

CAS No. :	487-66-1	MDL No. :	MFCD18252872
Formula :	C8H8O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWBJLYXRIRBVQG-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	11183025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.24
TPSA :	80.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	29.4 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	9.98 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	16.4 mg/ml ; 0.0893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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