1-(Piperidin-4-yl)azetidin-3-ol hydrochloride

Introduction

CAS No. :	1443624-48-3	MDL No. :	N/A
Formula :	C8H17ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSCXZOWUBFIUTE-UHFFFAOYSA-N
M.W :	192.69	Pubchem ID :	89618748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.0
TPSA :	35.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	12.5 mg/ml ; 0.0647 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	42.2 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	70.6 mg/ml ; 0.366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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