2-(Azetidin-1-yl)ethanol

Introduction

CAS No. :	67896-18-8	MDL No. :	MFCD09743797
Formula :	C5H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVZDSUOAJCQVDF-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	54569113
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 :	32.01
TPSA :	23.47 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	32.5 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	50.3 mg/ml ; 0.497 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	63.2 mg/ml ; 0.625 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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