tert-Butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

Introduction

CAS No. :	1221818-45-6	MDL No. :	MFCD16039601
Formula :	C12H20N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXDVMKQFPSVLBZ-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	49760540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.05
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.6 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	4.3 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.45 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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