2-(Azetidin-3-yl)propan-2-ol hydrochloride

Introduction

CAS No. :	1357923-33-1	MDL No. :	MFCD22199153
Formula :	C6H14ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDTIEZKFOLVALT-UHFFFAOYSA-N
M.W :	151.63	Pubchem ID :	53249203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.72
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.0 mg/ml ; 0.0857 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	23.5 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	28.7 mg/ml ; 0.189 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:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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