tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate

Introduction

CAS No. :	1227382-01-5	MDL No. :	MFCD11976177
Formula :	C12H20N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMRJVCJJEKXMNB-UHFFFAOYSA-N
M.W :	288.30	Pubchem ID :	53350400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.21
TPSA :	116.17 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-2.19
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.02
Solubility :	299.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	552.0 mg/ml ; 1.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	8.28 mg/ml ; 0.0287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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