7a-Methyltetrahydro-1H-oxazolo[3,4-c]oxazole

Introduction

CAS No. :	7747-34-4	MDL No. :	MFCD24849117
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWIJBUYJSIQULU-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	458466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.75
TPSA :	21.7 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	31.3 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	140.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	49.6 mg/ml ; 0.384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P271-P272-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P321-P333+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1760
Hazard Statements:	H227-H315-H317-H318-H332-H335-H402-H412	Packing Group:	Ⅲ
GHS Pictogram:

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