5-Hydroxy-4-methylfuran-2(5H)-one

Introduction

CAS No. :	40834-42-2	MDL No. :	MFCD07782086
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRNPHZPFAWLRNJ-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	115301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.01
TPSA :	46.53 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	59.5 mg/ml ; 0.521 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	92.2 mg/ml ; 0.808 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.11
Solubility :	146.0 mg/ml ; 1.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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