19444-84-9 3-Hydroxydihydrofuran-2(3H)-one

Introduction

CAS No. :	19444-84-9	MDL No. :	MFCD00134268
Formula :	C4H6O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWIBCWKHNZBDLS-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	545831
Synonyms :		Chemical Name :	3-Hydroxydihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.67
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	-0.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	58.8 mg/ml ; 0.576 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	73.2 mg/ml ; 0.717 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.26
Solubility :	187.0 mg/ml ; 1.83 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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