Azetidin-2-one

Introduction

CAS No. :	930-21-2	MDL No. :	MFCD00013328
Formula :	C3H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNFORVFSTILPAW-UHFFFAOYSA-N
M.W :	71.08	Pubchem ID :	136721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.34
TPSA :	29.1 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.19
Solubility :	111.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (Ali) :	0.62
Solubility :	294.0 mg/ml ; 4.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	22.1 mg/ml ; 0.31 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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