138402-05-8|2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one

Introduction

CAS No. :	138402-05-8	MDL No. :	MFCD03411590
Formula :	C11H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWKWOYOVCXHXSS-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	10176511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	64.73
TPSA :	41.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.6 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.5 mg/ml ; 0.0077 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0797 mg/ml ; 0.00041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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

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