Azetidin-3-ol hydrochloride

Introduction

CAS No. :	18621-18-6	MDL No. :	MFCD02683887
Formula :	C3H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQUPQEUNHVVNKW-UHFFFAOYSA-N
M.W :	109.55	Pubchem ID :	2759290
Synonyms :	Azetidin-3-ol hydrochloride	Chemical Name :	Azetidin-3-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.26
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 :	Yes
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	47.6 mg/ml ; 0.435 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	118.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	166.0 mg/ml ; 1.52 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:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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