3-Azaspiro[5.5]undecane hydrochloride

Introduction

CAS No. :	1125-01-5	MDL No. :	MFCD02093801
Formula :	C10H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDRWSBJRLMRJKA-UHFFFAOYSA-N
M.W :	189.73	Pubchem ID :	22252831
Synonyms :	4,4-Pentamethylenepiperidine hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.38
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.0878 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0452 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.396 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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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