(R)-4-Methyl-1,3-dioxolan-2-one

Introduction

CAS No. :	16606-55-6	MDL No. :	MFCD00798265
Formula :	C4H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUOJZAUFBMNUDX-GSVOUGTGSA-N
M.W :	102.09	Pubchem ID :	641813
Synonyms :

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 :	0.0
Molar Refractivity :	21.99
TPSA :	35.53 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	62.3 mg/ml ; 0.61 mol/l
Class :	Very soluble
Log S (Ali) :	0.13
Solubility :	137.0 mg/ml ; 1.34 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	70.5 mg/ml ; 0.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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