3,7-Dioxabicyclo[4.1.0]heptane

Introduction

CAS No. :	286-22-6	MDL No. :	MFCD11226853
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGDSKVZBNGTARC-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	12022131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	24.09
TPSA :	21.76 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	36.2 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	106.0 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	62.9 mg/ml ; 0.628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P273-P243-P403	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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