2,2,6-Trimethyl-4H-1,3-dioxin-4-one

Introduction

CAS No. :	5394-63-8	MDL No. :	MFCD00040468
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	CH3COC(CH3)2OCOCH	InChI Key :	XFRBXZCBOYNMJP-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	79368
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.58
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	4.81 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.17 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.27 mg/ml ; 0.0582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P260-P202-P240-P210-P233-P201-P243-P241-P242-P264-P280-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235-P405	UN#:	1993
Hazard Statements:	H315-H319-H361-H373-H225	Packing Group:	Ⅱ
GHS Pictogram:

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