2-(Methoxymethyl)azetidine

Introduction

CAS No. :	1290136-94-5	MDL No. :	MFCD23105901
Formula :	C5H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNRCXZBQRIAHFW-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	58227482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.84
TPSA :	21.26 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	58.1 mg/ml ; 0.575 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	146.0 mg/ml ; 1.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	10.4 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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