(S)-5-(Hydroxymethyl)dihydrofuran-2(3H)-one

Introduction

CAS No. :	32780-06-6	MDL No. :	MFCD00066224
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSISJFFVIMQBRN-BYPYZUCNSA-N
M.W :	116.12	Pubchem ID :	2733813
Synonyms :		Chemical Name :	(S)-5-(Hydroxymethyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.48
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	70.5 mg/ml ; 0.607 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	98.4 mg/ml ; 0.848 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	79.8 mg/ml ; 0.687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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