3,6-Dioxabicyclo[3.1.0]hexane

Introduction

CAS No. :	285-69-8	MDL No. :	MFCD00800639
Formula :	C4H6O2	Boiling Point :	-
Linear Structure Formula :	OCH2CHCHCH2O	InChI Key :	AIUTZIYTEUMXGG-UHFFFAOYSA-N
M.W :	86.09	Pubchem ID :	67511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.28
TPSA :	21.76 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	64.1 mg/ml ; 0.745 mol/l
Class :	Very soluble
Log S (Ali) :	0.4
Solubility :	215.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.1
Solubility :	109.0 mg/ml ; 1.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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