2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride

Introduction

CAS No. :	151257-01-1	MDL No. :	MFCD03428357
Formula :	C11H19ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWRHZLCKSVQRBG-UHFFFAOYSA-N
M.W :	230.73	Pubchem ID :	10176995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.69
TPSA :	41.46 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.575 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.263 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0946 mg/ml ; 0.00041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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

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