tert-Butyl 2,6-diazaspiro[3.4]octane-6-carboxylate

Introduction

CAS No. :	885270-86-0	MDL No. :	MFCD08234738
Formula :	C11H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGUYAMZPJMTFRU-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	46835579
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 :	65.74
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	8.47 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	15.0 mg/ml ; 0.0707 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 :	2.71

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

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