2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethanol

Introduction

CAS No. :	5754-34-7	MDL No. :	MFCD03701622
Formula :	C7H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYEZYENJAMOWHW-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	4219754
Synonyms :		Chemical Name :	2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.02
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	28.2 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	43.2 mg/ml ; 0.295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	16.9 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

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

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