931-40-8 4-(Hydroxymethyl)-1,3-dioxolan-2-one

Introduction

CAS No. :	931-40-8	MDL No. :	MFCD00085561
Formula :	C4H6O4	Boiling Point :	-
Linear Structure Formula :	C3H3O3CH2OH	InChI Key :	JFMGYULNQJPJCY-UHFFFAOYSA-N
M.W :	118.09	Pubchem ID :	97944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.15
TPSA :	55.76 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-1.46
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.41
Solubility :	306.0 mg/ml ; 2.59 mol/l
Class :	Highly soluble
Log S (Ali) :	0.79
Solubility :	733.0 mg/ml ; 6.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.37
Solubility :	279.0 mg/ml ; 2.36 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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