3-(Oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

Introduction

CAS No. :	106-87-6	MDL No. :	MFCD00022354
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OECTYKWYRCHAKR-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	7833
Synonyms :		Chemical Name :	3-(Oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.4
TPSA :	25.06 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	16.8 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	41.0 mg/ml ; 0.292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	33.5 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2810
Hazard Statements:	H301-H311-H331-H351	Packing Group:	Ⅲ
GHS Pictogram:

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