1235440-17-1 1,7-Diazaspiro[3.5]nonan-2-one

Introduction

CAS No. :	1235440-17-1	MDL No. :	MFCD14705692
Formula :	C7H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEEQWFARSHIYOT-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	22975585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.21
TPSA :	41.13 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	88.7 mg/ml ; 0.633 mol/l
Class :	Very soluble
Log S (Ali) :	0.43
Solubility :	374.0 mg/ml ; 2.66 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.36 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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