tert-Butyl 2,5-diazaspiro[3.4]octane-2-carboxylate

Introduction

CAS No. :	1086398-02-8	MDL No. :	MFCD11501185
Formula :	C11H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSRVDGYYECHRCC-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	50999101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.04
TPSA :	41.57 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.01 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	11.0 mg/ml ; 0.0518 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.19 mg/ml ; 0.015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H318-H335	Packing Group:
GHS Pictogram:

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